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NCID-ZINC01726062

 MMsINC code: MMs02349783
Type: Neutral
Formula: C5H8N4O4
SMILES:   O=C1NC(=O)NC1NC(=O)NCO
InChI:   InChI=1/C5H8N4O4/c10-1-6-4(12)7-2-3(11)9-5(13)8-2/h2,10H,1H2,(H2,6,7,12)(H2,8,9,11,13)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-55.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.143 g/mol  logS: 0.46204  SlogP: -2.5991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665462  Sterimol/B1: 2.79249  Sterimol/B2: 3.12046  Sterimol/B3: 3.65354
  Sterimol/B4: 3.80229  Sterimol/L: 12.0096 
 
 Surface and Volume Properties
  Accessible surface: 365.513  Positive charged surface: 237.114  Negative charged surface: 128.399  Volume: 147.25
  Hydrophobic surface: 51.0893  Hydrophilic surface: 314.4237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.