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NCID-ZINC01586259

 MMsINC code: MMs02242456
Type: Neutral
Formula: C10H12N6
SMILES:   n1cccnc1NC(Nc1ncccn1)C
InChI:   InChI=1/C10H12N6/c1-8(15-9-11-4-2-5-12-9)16-10-13-6-3-7-14-10/h2-8H,1H3,(H,11,12,15)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=-36.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.248 g/mol  logS: -1.98928  SlogP: 1.1366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136563  Sterimol/B1: 2.16377  Sterimol/B2: 2.21667  Sterimol/B3: 3.81926
  Sterimol/B4: 7.44905  Sterimol/L: 12.2314 
 
 Surface and Volume Properties
  Accessible surface: 433.429  Positive charged surface: 340.813  Negative charged surface: 92.6164  Volume: 208.125
  Hydrophobic surface: 320.413  Hydrophilic surface: 113.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.