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NCID-ZINC05047714

 MMsINC code: MMs02432265
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NC(=O)CCC1NC(=O)NC
InChI:   InChI=1/C7H11N3O3/c1-8-7(13)9-4-2-3-5(11)10-6(4)12/h4H,2-3H2,1H3,(H2,8,9,13)(H,10,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.39674  SlogP: -1.2794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682863  Sterimol/B1: 2.77227  Sterimol/B2: 2.96988  Sterimol/B3: 3.68271
  Sterimol/B4: 3.8031  Sterimol/L: 12.8318 
 
 Surface and Volume Properties
  Accessible surface: 369.939  Positive charged surface: 267.882  Negative charged surface: 102.056  Volume: 162
  Hydrophobic surface: 185.078  Hydrophilic surface: 184.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.