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PUBCHEM-ZINC06095861

 MMsINC code: MMs03541932
Type: Neutral
Formula: C13H18N4O3
SMILES:   O=C(NC(CCCNC(=O)N)C(=O)N)c1ccccc1
InChI:   InChI=1/C13H18N4O3/c14-11(18)10(7-4-8-16-13(15)20)17-12(19)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,18)(H,17,19)(H3,15,16,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -2.33289  SlogP: -0.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764623  Sterimol/B1: 2.53059  Sterimol/B2: 3.16013  Sterimol/B3: 3.84658
  Sterimol/B4: 8.85232  Sterimol/L: 15.006 
 
 Surface and Volume Properties
  Accessible surface: 537.982  Positive charged surface: 339.646  Negative charged surface: 198.335  Volume: 261.375
  Hydrophobic surface: 279.887  Hydrophilic surface: 258.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.