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NCID-ZINC02045268

 MMsINC code: MMs02379665
Type: Neutral
Formula: C5H8N4O3
SMILES:   O=C1NC(=O)NC1(NC(=O)N)C
InChI:   InChI=1/C5H8N4O3/c1-5(8-3(6)11)2(10)7-4(12)9-5/h1H3,(H3,6,8,11)(H2,7,9,10,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-31.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.144 g/mol  logS: -0.64343  SlogP: -1.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280205  Sterimol/B1: 1.969  Sterimol/B2: 3.35071  Sterimol/B3: 3.96148
  Sterimol/B4: 4.72096  Sterimol/L: 10.3938 
 
 Surface and Volume Properties
  Accessible surface: 326.588  Positive charged surface: 210.188  Negative charged surface: 116.401  Volume: 138.25
  Hydrophobic surface: 45.6057  Hydrophilic surface: 280.9823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.