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NCID-ZINC03953815

 MMsINC code: MMs02382062
Type: Neutral
Formula: C8H11N5
SMILES:   [nH]1ncc2c1ncnc2NCCC
InChI:   InChI=1/C8H11N5/c1-2-3-9-7-6-4-12-13-8(6)11-5-10-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.97166  SlogP: 1.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225764  Sterimol/B1: 2.37468  Sterimol/B2: 2.37645  Sterimol/B3: 4.22792
  Sterimol/B4: 4.7071  Sterimol/L: 12.9664 
 
 Surface and Volume Properties
  Accessible surface: 383.578  Positive charged surface: 298.449  Negative charged surface: 78.3138  Volume: 173.625
  Hydrophobic surface: 217.229  Hydrophilic surface: 166.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.