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NCID-ZINC01584077

 MMsINC code: MMs02240802
Type: Neutral
Formula: C11H15N3O3
SMILES:   OC(=O)C(N)Cc1ccc(NC(=O)CN)cc1
InChI:   InChI=1/C11H15N3O3/c12-6-10(15)14-8-3-1-7(2-4-8)5-9(13)11(16)17/h1-4,9H,5-6,12-13H2,(H,14,15)(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.00056  SlogP: -0.46183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370129  Sterimol/B1: 2.53789  Sterimol/B2: 2.60717  Sterimol/B3: 3.55207
  Sterimol/B4: 5.04081  Sterimol/L: 16.1408 
 
 Surface and Volume Properties
  Accessible surface: 463.072  Positive charged surface: 305.269  Negative charged surface: 157.803  Volume: 221
  Hydrophobic surface: 213.383  Hydrophilic surface: 249.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02240803
NCID-ZINC01584077