MMsINC Database Search


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MMsINC code: MMs01985178

Type: Neutral
Formula: C₁₁H₇ClN₄

SMILES:

Clc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C11H7ClN4/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7159 kcal/mol

Physical Properties
Molecular Weight: 230.658 g/mol	logS: -4.09838	SlogP: 2.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0287662	Sterimol/B1: 2.58518	Sterimol/B2: 2.63607	Sterimol/B3: 4.17885
Sterimol/B4: 4.647	Sterimol/L: 13.5477

Surface and Volume Properties
Accessible surface: 413.868	Positive charged surface: 210.222	Negative charged surface: 197.624	Volume: 203.125
Hydrophobic surface: 339.321	Hydrophilic surface: 74.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.