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NCID-ZINC01724055

 MMsINC code: MMs02348106
Type: Neutral
Formula: C8H11N5
SMILES:   n1c(nc2n(ncc2c1NC)C)C
InChI:   InChI=1/C8H11N5/c1-5-11-7(9-2)6-4-10-13(3)8(6)12-5/h4H,1-3H3,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.32898  SlogP: 1.07262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312695  Sterimol/B1: 2.00501  Sterimol/B2: 2.51216  Sterimol/B3: 2.51257
  Sterimol/B4: 7.83027  Sterimol/L: 11.6828 
 
 Surface and Volume Properties
  Accessible surface: 387.06  Positive charged surface: 325.577  Negative charged surface: 56.7209  Volume: 174.875
  Hydrophobic surface: 320.165  Hydrophilic surface: 66.895
 
 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.