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NCID-ZINC01727426

 MMsINC code: MMs02350999
Type: Neutral
Formula: C7H9N5
SMILES:   n1cnc2c(nn(C)c2C)c1N
InChI:   InChI=1/C7H9N5/c1-4-5-6(11-12(4)2)7(8)10-3-9-5/h3H,1-2H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -0.7788  SlogP: 0.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263307  Sterimol/B1: 2.10364  Sterimol/B2: 2.51185  Sterimol/B3: 2.83244
  Sterimol/B4: 5.4916  Sterimol/L: 10.0946 
 
 Surface and Volume Properties
  Accessible surface: 350.47  Positive charged surface: 271.879  Negative charged surface: 78.5909  Volume: 153.75
  Hydrophobic surface: 174.922  Hydrophilic surface: 175.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.