MMsINC Database Search


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MMsINC code: MMs00454704

Type: Neutral
Formula: C₁₀H₇ClINO

SMILES:

IC=1C(=O)N(c2c(cccc2)C=1Cl)C

InChI:

InChI=1/C10H7ClINO/c1-13-7-5-3-2-4-6(7)8(11)9(12)10(13)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4617 kcal/mol

Physical Properties
Molecular Weight: 319.529 g/mol	logS: -4.81385	SlogP: 3.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0168019	Sterimol/B1: 2.11503	Sterimol/B2: 2.35633	Sterimol/B3: 2.51306
Sterimol/B4: 7.76442	Sterimol/L: 10.9127

Surface and Volume Properties
Accessible surface: 396.265	Positive charged surface: 168.295	Negative charged surface: 227.97	Volume: 203.5
Hydrophobic surface: 362.081	Hydrophilic surface: 34.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.