MMsINC Database Search


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MMsINC code: MMs02446988

Type: Neutral
Formula: C₁₈H₁₃ClN₂O

SMILES:

Clc1cc2c(NC(NC2=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C18H13ClN2O/c19-12-8-9-16-15(10-12)18(22)21-17(20-16)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,17,20H,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7747 kcal/mol

Physical Properties
Molecular Weight: 308.768 g/mol	logS: -5.73711	SlogP: 4.4428	Reactive groups: 0

Topological Properties
Globularity: 0.22493	Sterimol/B1: 3.42566	Sterimol/B2: 3.77055	Sterimol/B3: 5.25769
Sterimol/B4: 5.59288	Sterimol/L: 14.6435

Surface and Volume Properties
Accessible surface: 503.995	Positive charged surface: 238.979	Negative charged surface: 255.499	Volume: 281.375
Hydrophobic surface: 419.052	Hydrophilic surface: 84.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.