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NCID-ZINC01692301

 MMsINC code: MMs02324068
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(NNC(=O)C)C(N)Cc1ccccc1
InChI:   InChI=1/C11H15N3O2/c1-8(15)13-14-11(16)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3,(H,13,15)(H,14,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.57569  SlogP: -0.27633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364359  Sterimol/B1: 2.79763  Sterimol/B2: 3.29277  Sterimol/B3: 3.72065
  Sterimol/B4: 4.56863  Sterimol/L: 15.295 
 
 Surface and Volume Properties
  Accessible surface: 454.604  Positive charged surface: 277.416  Negative charged surface: 177.188  Volume: 216.5
  Hydrophobic surface: 304.032  Hydrophilic surface: 150.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02324069
NCID-ZINC01692301