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NCID-ZINC04877440

MMsINC code: MMs02411400

Type: Neutral
Formula: C7H8N6O
SMILES:   O=C1NC(=Nc2nc(C)c(nc12)N)N
InChI:   InChI=1/C7H8N6O/c1-2-4(8)11-3-5(10-2)12-7(9)13-6(3)14/h1H3,(H2,8,11)(H3,9,10,12,13,14)

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Potential Energy
Epot(MMFF94)=24.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.182 g/mol  logS: -0.43209  SlogP: -0.94318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876042  Sterimol/B1: 2.09873  Sterimol/B2: 2.43219  Sterimol/B3: 2.51222
  Sterimol/B4: 6.00701  Sterimol/L: 11.4889 
 
 Surface and Volume Properties
  Accessible surface: 361.237  Positive charged surface: 244.963  Negative charged surface: 116.274  Volume: 162.375
  Hydrophobic surface: 83.5678  Hydrophilic surface: 277.6692
 
 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.