MMsINC Database Search


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MMsINC code: MMs02008167

Type: Neutral
Formula: C₁₉H₁₃ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7486 kcal/mol

Physical Properties
Molecular Weight: 348.793 g/mol	logS: -6.16256	SlogP: 4.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0132475	Sterimol/B1: 2.54666	Sterimol/B2: 2.61764	Sterimol/B3: 3.00029
Sterimol/B4: 8.98433	Sterimol/L: 19.0039

Surface and Volume Properties
Accessible surface: 588.474	Positive charged surface: 291.273	Negative charged surface: 297.201	Volume: 315.125
Hydrophobic surface: 464.674	Hydrophilic surface: 123.8

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.