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NCID-ZINC00010553

 MMsINC code: MMs02212960
Type: Neutral
Formula: C10H13N7O
SMILES:   OCC1CC(n2nnc3c2nc(nc3N)N)C=C1
InChI:   InChI=1/C10H13N7O/c11-8-7-9(14-10(12)13-8)17(16-15-7)6-2-1-5(3-6)4-18/h1-2,5-6,18H,3-4H2,(H4,11,12,13,14)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=24.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.262 g/mol  logS: -1.48316  SlogP: -0.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667871  Sterimol/B1: 2.40423  Sterimol/B2: 4.24638  Sterimol/B3: 4.73541
  Sterimol/B4: 4.87669  Sterimol/L: 14.3097 
 
 Surface and Volume Properties
  Accessible surface: 459.736  Positive charged surface: 330.757  Negative charged surface: 128.979  Volume: 220
  Hydrophobic surface: 156.313  Hydrophilic surface: 303.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.