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BACHEM-ZINC03166035

 MMsINC code: MMs00484591
Type: Neutral
Formula: C11H14N4O4
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C11H14N4O4/c16-9-2-1-7(14-9)10(17)15-8(11(18)19)3-6-4-12-5-13-6/h4-5,7-8H,1-3H2,(H,12,13)(H,14,16)(H,15,17)(H,18,19)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.75056  SlogP: -1.19983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128782  Sterimol/B1: 2.55375  Sterimol/B2: 3.31008  Sterimol/B3: 4.5177
  Sterimol/B4: 7.26515  Sterimol/L: 12.3976 
 
 Surface and Volume Properties
  Accessible surface: 480.742  Positive charged surface: 331.005  Negative charged surface: 149.737  Volume: 232.25
  Hydrophobic surface: 227.239  Hydrophilic surface: 253.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.