MMsINC Database Search


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MMsINC code: MMs00843817

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₅

SMILES:

Clc1ccc(cc1)C1Nc2n(nnn2)C(C1)c1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl2N5/c17-12-5-1-10(2-6-12)14-9-15(11-3-7-13(18)8-4-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1945 kcal/mol

Physical Properties
Molecular Weight: 346.221 g/mol	logS: -4.98266	SlogP: 4.3172	Reactive groups: 0

Topological Properties
Globularity: 0.154417	Sterimol/B1: 2.52113	Sterimol/B2: 3.9454	Sterimol/B3: 5.30182
Sterimol/B4: 6.2536	Sterimol/L: 16.4005

Surface and Volume Properties
Accessible surface: 549.722	Positive charged surface: 212.906	Negative charged surface: 302.733	Volume: 296.375
Hydrophobic surface: 474.704	Hydrophilic surface: 75.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.