MMsINC Database Search


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MMsINC code: MMs01736583

Type: Neutral
Formula: C₁₄H₉ClN₄

SMILES:

Clc1ncnc2c1n(c(C)c2C#N)-c1ccccc1

InChI:

InChI=1/C14H9ClN4/c1-9-11(7-16)12-13(14(15)18-8-17-12)19(9)10-5-3-2-4-6-10/h2-6,8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8658 kcal/mol

Physical Properties
Molecular Weight: 268.707 g/mol	logS: -3.97418	SlogP: 3.254	Reactive groups: 0

Topological Properties
Globularity: 0.106751	Sterimol/B1: 2.29794	Sterimol/B2: 2.9808	Sterimol/B3: 3.641
Sterimol/B4: 7.75747	Sterimol/L: 12.3748

Surface and Volume Properties
Accessible surface: 454.445	Positive charged surface: 241.039	Negative charged surface: 213.406	Volume: 241.25
Hydrophobic surface: 298.719	Hydrophilic surface: 155.726

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.