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NCID-ZINC01624277

 MMsINC code: MMs02271333
Type: Neutral
Formula: C7H10N6
SMILES:   n1cnc2n(ncc2c1N(N)C)C
InChI:   InChI=1/C7H10N6/c1-12(8)6-5-3-11-13(2)7(5)10-4-9-6/h3-4H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.31662  SlogP: 0.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556971  Sterimol/B1: 2.931  Sterimol/B2: 3.0171  Sterimol/B3: 3.95696
  Sterimol/B4: 4.87896  Sterimol/L: 11.6305 
 
 Surface and Volume Properties
  Accessible surface: 368.377  Positive charged surface: 313.624  Negative charged surface: 50.2826  Volume: 166.625
  Hydrophobic surface: 239.707  Hydrophilic surface: 128.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.