MMsINC Database Search


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MMsINC code: MMs00062114

Type: Neutral
Formula: C₁₂H₈ClN₃O

SMILES:

Clc1ccc(cc1N)-c1oc2cccnc2n1

InChI:

InChI=1/C12H8ClN3O/c13-8-4-3-7(6-9(8)14)12-16-11-10(17-12)2-1-5-15-11/h1-6H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4804 kcal/mol

Physical Properties
Molecular Weight: 245.669 g/mol	logS: -5.6072	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 3.93873e-07	Sterimol/B1: 2.09791	Sterimol/B2: 2.10219	Sterimol/B3: 4.04897
Sterimol/B4: 4.12889	Sterimol/L: 14.9708

Surface and Volume Properties
Accessible surface: 438.966	Positive charged surface: 242.565	Negative charged surface: 196.401	Volume: 213.75
Hydrophobic surface: 324.239	Hydrophilic surface: 114.727

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.