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NCID-ZINC01681619

 MMsINC code: MMs02315494
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1NC(=O)NC=C1C(=O)NCCCC
InChI:   InChI=1/C9H13N3O3/c1-2-3-4-10-7(13)6-5-11-9(15)12-8(6)14/h5H,2-4H2,1H3,(H,10,13)(H2,11,12,14,15)

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Potential Energy
Epot(MMFF94)=-21.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.63941  SlogP: -0.374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182553  Sterimol/B1: 2.3635  Sterimol/B2: 2.46259  Sterimol/B3: 3.12393
  Sterimol/B4: 4.68028  Sterimol/L: 15.0981 
 
 Surface and Volume Properties
  Accessible surface: 420.838  Positive charged surface: 275.661  Negative charged surface: 145.177  Volume: 191.75
  Hydrophobic surface: 207.691  Hydrophilic surface: 213.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.