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NCID-ZINC01690931

 MMsINC code: MMs02323120
Type: Neutral
Formula: C8H11N5
SMILES:   n1cnc2n(cnc2c1N)CCC
InChI:   InChI=1/C8H11N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h4-5H,2-3H2,1H3,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.92707  SlogP: 1.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522497  Sterimol/B1: 2.4453  Sterimol/B2: 3.1814  Sterimol/B3: 4.30726
  Sterimol/B4: 4.68765  Sterimol/L: 12.2741 
 
 Surface and Volume Properties
  Accessible surface: 373.939  Positive charged surface: 298.119  Negative charged surface: 75.8199  Volume: 168.125
  Hydrophobic surface: 196.42  Hydrophilic surface: 177.519
 
 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.