MMsINC Database Search


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MMsINC code: MMs00596507

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₅

SMILES:

Clc1ccccc1C1n2nnnc2NC(=C1)c1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl2N5/c17-11-7-5-10(6-8-11)14-9-15(12-3-1-2-4-13(12)18)23-16(19-14)20-21-22-23/h1-9,15H,(H,19,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2721 kcal/mol

Physical Properties
Molecular Weight: 344.205 g/mol	logS: -5.35226	SlogP: 4.1314	Reactive groups: 0

Topological Properties
Globularity: 0.139484	Sterimol/B1: 2.5565	Sterimol/B2: 3.24163	Sterimol/B3: 6.51422
Sterimol/B4: 6.83543	Sterimol/L: 14.9722

Surface and Volume Properties
Accessible surface: 540.267	Positive charged surface: 188.377	Negative charged surface: 318.167	Volume: 292.5
Hydrophobic surface: 459.027	Hydrophilic surface: 81.24

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

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.