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KEYORGANICS-ZINC04002412

 MMsINC code: MMs02115044
Type: Neutral
Formula: C9H12N6O
SMILES:   O=C(NCCc1nc[nH]c1)Cn1ncnc1
InChI:   InChI=1/C9H12N6O/c16-9(4-15-7-11-6-14-15)12-2-1-8-3-10-5-13-8/h3,5-7H,1-2,4H2,(H,10,13)(H,12,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.236 g/mol  logS: -0.63647  SlogP: -0.37353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443636  Sterimol/B1: 2.34869  Sterimol/B2: 2.87371  Sterimol/B3: 3.81054
  Sterimol/B4: 4.09849  Sterimol/L: 15.1294 
 
 Surface and Volume Properties
  Accessible surface: 452.551  Positive charged surface: 358.754  Negative charged surface: 93.7966  Volume: 204.875
  Hydrophobic surface: 268.711  Hydrophilic surface: 183.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02115045
KEYORGANICS-ZINC04002412