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NCID-ZINC01619241

 MMsINC code: MMs02267816
Type: Neutral
Formula: C9H12N4O4
SMILES:   O(C(=O)Nc1nc(NC(OC)=O)ccc1N)C
InChI:   InChI=1/C9H12N4O4/c1-16-8(14)12-6-4-3-5(10)7(11-6)13-9(15)17-2/h3-4H,10H2,1-2H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=34.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -1.02796  SlogP: 1.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155403  Sterimol/B1: 2.38418  Sterimol/B2: 2.52951  Sterimol/B3: 5.07582
  Sterimol/B4: 7.13436  Sterimol/L: 13.0159 
 
 Surface and Volume Properties
  Accessible surface: 447.944  Positive charged surface: 360.069  Negative charged surface: 87.8755  Volume: 209.625
  Hydrophobic surface: 266.45  Hydrophilic surface: 181.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.