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NCID-ZINC01680637

 MMsINC code: MMs02314776
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2n(cnc2c1NCCC)C
InChI:   InChI=1/C9H13N5/c1-3-4-10-8-7-9(12-5-11-8)14(2)6-13-7/h5-6H,3-4H2,1-2H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.00265  SlogP: 1.5444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195295  Sterimol/B1: 2.37557  Sterimol/B2: 2.51157  Sterimol/B3: 4.04811
  Sterimol/B4: 4.93361  Sterimol/L: 14.1767 
 
 Surface and Volume Properties
  Accessible surface: 415.008  Positive charged surface: 352.373  Negative charged surface: 62.6353  Volume: 190.375
  Hydrophobic surface: 290.942  Hydrophilic surface: 124.066
 
 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.