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NCID-ZINC04621508

 MMsINC code: MMs02392113
Type: Neutral
Formula: C9H9N5O4
SMILES:   O=C1NC=2N=C(NC(=O)C=2N=C1CC(OC)=O)N
InChI:   InChI=1/C9H9N5O4/c1-18-4(15)2-3-7(16)12-6-5(11-3)8(17)14-9(10)13-6/h2H2,1H3,(H4,10,12,13,14,16,17)

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Potential Energy
Epot(MMFF94)=32.1246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.202 g/mol  logS: -2.07174  SlogP: -2.2661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0105749  Sterimol/B1: 2.3751  Sterimol/B2: 2.37569  Sterimol/B3: 2.90647
  Sterimol/B4: 6.57386  Sterimol/L: 14.4911 
 
 Surface and Volume Properties
  Accessible surface: 433.174  Positive charged surface: 316.398  Negative charged surface: 116.776  Volume: 202
  Hydrophobic surface: 140.938  Hydrophilic surface: 292.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.