MMsINC Database Search


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MMsINC code: MMs01734876

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C13H10N2O/c16-11-6-4-10(5-7-11)12-9-15-8-2-1-3-13(15)14-12/h1-9,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1763 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -2.64895	SlogP: 2.7532	Reactive groups: 0

Topological Properties
Globularity: 0.00211469	Sterimol/B1: 2.09711	Sterimol/B2: 2.24512	Sterimol/B3: 3.23829
Sterimol/B4: 4.65067	Sterimol/L: 14.261

Surface and Volume Properties
Accessible surface: 424.464	Positive charged surface: 226.26	Negative charged surface: 198.204	Volume: 204.375
Hydrophobic surface: 344.266	Hydrophilic surface: 80.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.