MMsINC Database Search


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MMsINC code: MMs02105987

Type: Neutral
Formula: C₁₂H₈ClN₃O

SMILES:

Clc1ccccc1-c1nc2ncccc2n1O

InChI:

InChI=1/C12H8ClN3O/c13-9-5-2-1-4-8(9)12-15-11-10(16(12)17)6-3-7-14-11/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1532 kcal/mol

Physical Properties
Molecular Weight: 245.669 g/mol	logS: -4.81791	SlogP: 2.989	Reactive groups: 0

Topological Properties
Globularity: 0.0024539	Sterimol/B1: 2.0995	Sterimol/B2: 2.20006	Sterimol/B3: 2.92209
Sterimol/B4: 6.02123	Sterimol/L: 13.7734

Surface and Volume Properties
Accessible surface: 425.182	Positive charged surface: 219.478	Negative charged surface: 205.704	Volume: 212.625
Hydrophobic surface: 351.816	Hydrophilic surface: 73.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.