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IFLAB-ZINC02712782

 MMsINC code: MMs01999688
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCC(O)C
InChI:   InChI=1/C9H13N3O4/c1-5(13)4-10-7(14)2-6-3-8(15)12-9(16)11-6/h3,5,13H,2,4H2,1H3,(H,10,14)(H2,11,12,15,16)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.68315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.89101  SlogP: -1.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708511  Sterimol/B1: 2.14089  Sterimol/B2: 3.66314  Sterimol/B3: 4.1442
  Sterimol/B4: 4.2497  Sterimol/L: 14.3136 
 
 Surface and Volume Properties
  Accessible surface: 445.298  Positive charged surface: 288.534  Negative charged surface: 156.764  Volume: 197.375
  Hydrophobic surface: 175.976  Hydrophilic surface: 269.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.