MMsINC Database Search


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MMsINC code: MMs03123334

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccccc1\C=C/C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16ClN3O/c19-14-6-2-1-5-13(14)9-10-18(23)20-12-11-17-21-15-7-3-4-8-16(15)22-17/h1-10H,11-12H2,(H,20,23)(H,21,22)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9272 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -4.85201	SlogP: 3.58837	Reactive groups: 0

Topological Properties
Globularity: 0.040084	Sterimol/B1: 2.34293	Sterimol/B2: 3.10242	Sterimol/B3: 4.76499
Sterimol/B4: 6.76944	Sterimol/L: 17.653

Surface and Volume Properties
Accessible surface: 588.721	Positive charged surface: 334.161	Negative charged surface: 254.56	Volume: 306.5
Hydrophobic surface: 514.768	Hydrophilic surface: 73.953

Pharmacophoric Properties
Hydrogen bond donors: 3	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.