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AURORAFEINCHEMIE-ZINC00122018

MMsINC code: MMs00445882

Type: Tautomer
Formula: C₁₃H₁₀N₂

SMILES:

n1c2n(cc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C13H10N2/c1-2-6-11(7-3-1)12-10-15-9-5-4-8-13(15)14-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2159 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.0109	SlogP: 3.0476	Reactive groups: 0

Topological Properties
Globularity: 1.61982e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10016	Sterimol/B3: 3.93033
Sterimol/B4: 3.95991	Sterimol/L: 13.6861

Surface and Volume Properties
Accessible surface: 408.074	Positive charged surface: 210.253	Negative charged surface: 197.821	Volume: 198.375
Hydrophobic surface: 380.473	Hydrophilic surface: 27.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00445881
AURORAFEINCHEMIE-ZINC00122018