MMsINC Database Search


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MMsINC code: MMs00130226

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NCc1ccccc1)c(n2)-c1ccccc1O

InChI:

InChI=1/C20H16ClN3O/c21-15-10-11-18-23-19(16-8-4-5-9-17(16)25)20(24(18)13-15)22-12-14-6-2-1-3-7-14/h1-11,13,22,25H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.882 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.3554	SlogP: 5.3071	Reactive groups: 0

Topological Properties
Globularity: 0.066551	Sterimol/B1: 3.6104	Sterimol/B2: 3.71103	Sterimol/B3: 5.25472
Sterimol/B4: 9.00702	Sterimol/L: 14.1018

Surface and Volume Properties
Accessible surface: 595.686	Positive charged surface: 292.3	Negative charged surface: 303.386	Volume: 325.125
Hydrophobic surface: 543.276	Hydrophilic surface: 52.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.