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CHEMBLOCK-ZINC00054500

 MMsINC code: MMs00490777
Type: Neutral
Formula: C13H18N6O
SMILES:   O(C)c1cc2c([nH]cc2CCNC(NC(N)=N)=N)cc1
InChI:   InChI=1/C13H18N6O/c1-20-9-2-3-11-10(6-9)8(7-18-11)4-5-17-13(16)19-12(14)15/h2-3,6-7,18H,4-5H2,1H3,(H6,14,15,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.246908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.328 g/mol  logS: -2.51002  SlogP: 0.72641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646176  Sterimol/B1: 2.53773  Sterimol/B2: 3.32004  Sterimol/B3: 3.60519
  Sterimol/B4: 8.19605  Sterimol/L: 16.1475 
 
 Surface and Volume Properties
  Accessible surface: 540.198  Positive charged surface: 391.473  Negative charged surface: 143.31  Volume: 263.25
  Hydrophobic surface: 273.134  Hydrophilic surface: 267.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00490778
CHEMBLOCK-ZINC00054500