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NCID-ZINC04353395

 MMsINC code: MMs02383762
Type: Neutral
Formula: C7H9N5
SMILES:   [nH]1ncc2c1ncnc2N(C)C
InChI:   InChI=1/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.57363  SlogP: 0.4189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661539  Sterimol/B1: 2.25356  Sterimol/B2: 3.40992  Sterimol/B3: 4.25059
  Sterimol/B4: 4.60296  Sterimol/L: 10.4177 
 
 Surface and Volume Properties
  Accessible surface: 333.737  Positive charged surface: 280.454  Negative charged surface: 48.8178  Volume: 153
  Hydrophobic surface: 210.398  Hydrophilic surface: 123.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.