MMsINC Database Search


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MMsINC code: MMs00611422

Type: Neutral
Formula: C₁₄H₁₂ClN₃O

SMILES:

Clc1cc(ccc1)C1CC(=O)c2c(nc(nc2)N)C1

InChI:

InChI=1/C14H12ClN3O/c15-10-3-1-2-8(4-10)9-5-12-11(13(19)6-9)7-17-14(16)18-12/h1-4,7,9H,5-6H2,(H2,16,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2219 kcal/mol

Physical Properties
Molecular Weight: 273.723 g/mol	logS: -3.5722	SlogP: 2.62487	Reactive groups: 0

Topological Properties
Globularity: 0.101424	Sterimol/B1: 2.60929	Sterimol/B2: 3.78458	Sterimol/B3: 5.3612
Sterimol/B4: 5.96678	Sterimol/L: 14.3833

Surface and Volume Properties
Accessible surface: 474.824	Positive charged surface: 270.358	Negative charged surface: 204.466	Volume: 243.125
Hydrophobic surface: 325.884	Hydrophilic surface: 148.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.