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ACROSORGANICS-ZINC01677520

 MMsINC code: MMs00010658
Type: Neutral
Formula: C13H18N4O3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N
InChI:   InChI=1/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.56015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -2.25093  SlogP: 0.13287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753279  Sterimol/B1: 2.33492  Sterimol/B2: 3.14118  Sterimol/B3: 3.88402
  Sterimol/B4: 8.9309  Sterimol/L: 15.09 
 
 Surface and Volume Properties
  Accessible surface: 539.724  Positive charged surface: 336.54  Negative charged surface: 203.185  Volume: 263.875
  Hydrophobic surface: 275.954  Hydrophilic surface: 263.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.