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PUBCHEM-ZINC04238743

 MMsINC code: MMs03106347
Type: Neutral
Formula: C16H17N5O2
SMILES:   O(C)c1cc(ccc1)CN1c2nc(ncc2N=CC1=O)NCC
InChI:   InChI=1/C16H17N5O2/c1-3-17-16-19-8-13-15(20-16)21(14(22)9-18-13)10-11-5-4-6-12(7-11)23-2/h4-9H,3,10H2,1-2H3,(H,17,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -3.54447  SlogP: 2.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110807  Sterimol/B1: 3.16494  Sterimol/B2: 4.00631  Sterimol/B3: 4.21282
  Sterimol/B4: 8.91884  Sterimol/L: 14.0304 
 
 Surface and Volume Properties
  Accessible surface: 551.792  Positive charged surface: 418.386  Negative charged surface: 133.406  Volume: 295.125
  Hydrophobic surface: 393.04  Hydrophilic surface: 158.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.