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PUBCHEM-ZINC01456849

 MMsINC code: MMs02807874
Type: Neutral
Formula: C10H12N4O4
SMILES:   O=C1N(CCC1)C(N1C=CC(=O)NC1=O)C(=O)N
InChI:   InChI=1/C10H12N4O4/c11-8(17)9(13-4-1-2-7(13)16)14-5-3-6(15)12-10(14)18/h3,5,9H,1-2,4H2,(H2,11,17)(H,12,15,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -0.76546  SlogP: -1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185152  Sterimol/B1: 3.39819  Sterimol/B2: 3.64113  Sterimol/B3: 4.24405
  Sterimol/B4: 5.05211  Sterimol/L: 11.8069 
 
 Surface and Volume Properties
  Accessible surface: 414.956  Positive charged surface: 256.354  Negative charged surface: 158.602  Volume: 210
  Hydrophobic surface: 207.595  Hydrophilic surface: 207.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.