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PUBCHEM-ZINC04533525

 MMsINC code: MMs03130723
Type: Neutral
Formula: C9H14N4O4
SMILES:   OC(=O)C(NC(=O)C(N)Cc1[nH]cnc1)CO
InChI:   InChI=1/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=48.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: 0.16572  SlogP: -2.15883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11468  Sterimol/B1: 2.22207  Sterimol/B2: 3.07473  Sterimol/B3: 4.26836
  Sterimol/B4: 5.58197  Sterimol/L: 14.5704 
 
 Surface and Volume Properties
  Accessible surface: 454.515  Positive charged surface: 341.694  Negative charged surface: 112.821  Volume: 213.25
  Hydrophobic surface: 191.333  Hydrophilic surface: 263.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.