MMsINC Database Search


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MMsINC code: MMs01751119

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1cc2c3ncnc(OCC)c3[nH]c2cc1

InChI:

InChI=1/C12H10ClN3O/c1-2-17-12-11-10(14-6-15-12)8-5-7(13)3-4-9(8)16-11/h3-6,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9957 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -3.81626	SlogP: 3.1632	Reactive groups: 0

Topological Properties
Globularity: 0.010195	Sterimol/B1: 2.37479	Sterimol/B2: 2.3757	Sterimol/B3: 3.11403
Sterimol/B4: 6.44152	Sterimol/L: 15.4472

Surface and Volume Properties
Accessible surface: 454.631	Positive charged surface: 265.376	Negative charged surface: 183.301	Volume: 220.625
Hydrophobic surface: 335.51	Hydrophilic surface: 119.121

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.