MMsINC Database Search


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MMsINC code: MMs01801936

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(NCc1cccnc1)=CC(=N2)C

InChI:

InChI=1/C19H16ClN5/c1-13-9-18(22-11-14-3-2-8-21-10-14)25-19(24-13)17(12-23-25)15-4-6-16(20)7-5-15/h2-10,12,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.316 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -4.70273	SlogP: 4.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0436921	Sterimol/B1: 2.0558	Sterimol/B2: 2.96109	Sterimol/B3: 4.2309
Sterimol/B4: 8.31276	Sterimol/L: 19.6492

Surface and Volume Properties
Accessible surface: 617.051	Positive charged surface: 368.722	Negative charged surface: 248.329	Volume: 326.375
Hydrophobic surface: 556.326	Hydrophilic surface: 60.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.