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NCID-ZINC01666703

 MMsINC code: MMs02302849
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1N(C)C(=O)N(C=C1C(=O)NCCO)C
InChI:   InChI=1/C9H13N3O4/c1-11-5-6(7(14)10-3-4-13)8(15)12(2)9(11)16/h5,13H,3-4H2,1-2H3,(H,10,14)

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Potential Energy
Epot(MMFF94)=2.07409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.18069  SlogP: -1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280841  Sterimol/B1: 2.53344  Sterimol/B2: 2.62659  Sterimol/B3: 2.68156
  Sterimol/B4: 6.45425  Sterimol/L: 12.923 
 
 Surface and Volume Properties
  Accessible surface: 425.614  Positive charged surface: 330.304  Negative charged surface: 95.3095  Volume: 202.25
  Hydrophobic surface: 275.727  Hydrophilic surface: 149.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.