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NCID-ZINC01652103

 MMsINC code: MMs02291372
Type: Neutral
Formula: C8H12N4
SMILES:   n1c(NC)c2CCCc2nc1N
InChI:   InChI=1/C8H12N4/c1-10-7-5-3-2-4-6(5)11-8(9)12-7/h2-4H2,1H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.29167  SlogP: 0.58914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540629  Sterimol/B1: 2.52727  Sterimol/B2: 2.64531  Sterimol/B3: 2.81956
  Sterimol/B4: 6.92325  Sterimol/L: 10.1653 
 
 Surface and Volume Properties
  Accessible surface: 368.674  Positive charged surface: 307.091  Negative charged surface: 61.5827  Volume: 161
  Hydrophobic surface: 242.876  Hydrophilic surface: 125.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.