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NCID-ZINC01663725

 MMsINC code: MMs02300060
Type: Neutral
Formula: C15H15N7O2
SMILES:   O(Cc1ccccc1)c1nc(nc2nc[nH]c12)N=NN(C(=O)C)C
InChI:   InChI=1/C15H15N7O2/c1-10(23)22(2)21-20-15-18-13-12(16-9-17-13)14(19-15)24-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,16,17,18,19)/b21-20+

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Potential Energy
Epot(MMFF94)=37.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.332 g/mol  logS: -4.45802  SlogP: 2.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389533  Sterimol/B1: 3.61732  Sterimol/B2: 3.61808  Sterimol/B3: 5.21495
  Sterimol/B4: 6.77277  Sterimol/L: 18.1498 
 
 Surface and Volume Properties
  Accessible surface: 601.089  Positive charged surface: 403.636  Negative charged surface: 197.453  Volume: 299.875
  Hydrophobic surface: 454.108  Hydrophilic surface: 146.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.