MMsINC Database Search


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MMsINC code: MMs00139939

Type: Neutral
Formula: C₁₉H₁₃ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1)-c1ccccc1

InChI:

InChI=1/C19H13ClN4O/c20-14-6-4-5-13(11-14)19(25)21-15-9-10-17-18(12-15)23-24(22-17)16-7-2-1-3-8-16/h1-12H,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.679 kcal/mol

Physical Properties
Molecular Weight: 348.793 g/mol	logS: -5.57881	SlogP: 4.3262	Reactive groups: 0

Topological Properties
Globularity: 0.00930156	Sterimol/B1: 2.55399	Sterimol/B2: 3.38011	Sterimol/B3: 4.50172
Sterimol/B4: 5.15717	Sterimol/L: 19.9533

Surface and Volume Properties
Accessible surface: 595.997	Positive charged surface: 272.256	Negative charged surface: 323.74	Volume: 315.25
Hydrophobic surface: 513.381	Hydrophilic surface: 82.616

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.