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ACROSORGANICS-ZINC00052618

MMsINC code: MMs00003062

Type: Neutral
Formula: C10H12N2O
SMILES:   O=C1NN(CC1C)c1ccccc1
InChI:   InChI=1/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.59237  SlogP: 1.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046832  Sterimol/B1: 2.43849  Sterimol/B2: 3.24089  Sterimol/B3: 3.59184
  Sterimol/B4: 4.5765  Sterimol/L: 12.3495 
 
 Surface and Volume Properties
  Accessible surface: 373.46  Positive charged surface: 227.223  Negative charged surface: 146.236  Volume: 177.5
  Hydrophobic surface: 281.241  Hydrophilic surface: 92.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.