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NCID-ZINC01748401

 MMsINC code: MMs02361448
Type: Neutral
Formula: C13H14N6O
SMILES:   O=C1NC(=Nc2n(cnc12)-c1ccc(N(C)C)cc1)N
InChI:   InChI=1/C13H14N6O/c1-18(2)8-3-5-9(6-4-8)19-7-15-10-11(19)16-13(14)17-12(10)20/h3-7H,1-2H3,(H3,14,16,17,20)

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Potential Energy
Epot(MMFF94)=68.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.296 g/mol  logS: -2.85234  SlogP: 0.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470943  Sterimol/B1: 2.51735  Sterimol/B2: 3.94542  Sterimol/B3: 4.37052
  Sterimol/B4: 5.02191  Sterimol/L: 15.0047 
 
 Surface and Volume Properties
  Accessible surface: 493.388  Positive charged surface: 356.574  Negative charged surface: 136.815  Volume: 248.5
  Hydrophobic surface: 310.995  Hydrophilic surface: 182.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.