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CHEMBLOCK-ZINC04618668

 MMsINC code: MMs00562377
Type: Neutral
Formula: C18H17N5O4
SMILES:   O(CC(O)=O)c1ccc(cc1OC)C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H17N5O4/c1-26-14-8-10(6-7-13(14)27-9-15(24)25)16-21-17(19)22-18-20-11-4-2-3-5-12(11)23(16)18/h2-8,16H,9H2,1H3,(H,24,25)(H3,19,20,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.365 g/mol  logS: -4.43847  SlogP: 1.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189651  Sterimol/B1: 2.42395  Sterimol/B2: 2.4398  Sterimol/B3: 6.49081
  Sterimol/B4: 9.76856  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 605.005  Positive charged surface: 390.687  Negative charged surface: 214.318  Volume: 323
  Hydrophobic surface: 336.088  Hydrophilic surface: 268.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00562378
CHEMBLOCK-ZINC04618668