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NCID-ZINC01652964

 MMsINC code: MMs02292064
Type: Neutral
Formula: C10H12N4O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CCC(O)=O)C
InChI:   InChI=1/C10H12N4O4/c1-13-8-7(9(17)14(2)10(13)18)11-5(12-8)3-4-6(15)16/h3-4H2,1-2H3,(H,11,12)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -0.53893  SlogP: 0.06867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362332  Sterimol/B1: 1.969  Sterimol/B2: 2.91808  Sterimol/B3: 3.09687
  Sterimol/B4: 7.10766  Sterimol/L: 14.7151 
 
 Surface and Volume Properties
  Accessible surface: 454.47  Positive charged surface: 334.938  Negative charged surface: 119.533  Volume: 213.875
  Hydrophobic surface: 235.624  Hydrophilic surface: 218.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02292065
NCID-ZINC01652964