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NCID-ZINC01580019

 MMsINC code: MMs02237705
Type: Neutral
Formula: C5H5N5O2
SMILES:   O=C1N(NC(=O)c2nc[nH]c12)N
InChI:   InChI=1/C5H5N5O2/c6-10-5(12)3-2(4(11)9-10)7-1-8-3/h1H,6H2,(H,7,8)(H,9,11)

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Potential Energy
Epot(MMFF94)=53.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.128 g/mol  logS: -0.82789  SlogP: -1.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573431  Sterimol/B1: 2.097  Sterimol/B2: 2.2096  Sterimol/B3: 4.09816
  Sterimol/B4: 4.61067  Sterimol/L: 10.3724 
 
 Surface and Volume Properties
  Accessible surface: 311.858  Positive charged surface: 195.621  Negative charged surface: 116.237  Volume: 128.625
  Hydrophobic surface: 71.7441  Hydrophilic surface: 240.1139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.