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NCID-ZINC01713208

 MMsINC code: MMs02339759
Type: Neutral
Formula: C7H10N4
SMILES:   n1n(cc(C#N)c1N)C(C)C
InChI:   InChI=1/C7H10N4/c1-5(2)11-4-6(3-8)7(9)10-11/h4-5H,1-2H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.76939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.185 g/mol  logS: -0.75242  SlogP: 1.01338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12536  Sterimol/B1: 2.18312  Sterimol/B2: 2.67343  Sterimol/B3: 4.34848
  Sterimol/B4: 5.21792  Sterimol/L: 10.3608 
 
 Surface and Volume Properties
  Accessible surface: 351.502  Positive charged surface: 226.125  Negative charged surface: 125.377  Volume: 153.125
  Hydrophobic surface: 133.73  Hydrophilic surface: 217.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.