MMsINC Database Search


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MMsINC code: MMs03256710

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C17H14ClN3O2/c1-11-15(17(22)20-10-12-6-8-19-9-7-12)16(21-23-11)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.199 kcal/mol

Physical Properties
Molecular Weight: 327.771 g/mol	logS: -4.12998	SlogP: 3.89482	Reactive groups: 0

Topological Properties
Globularity: 0.158222	Sterimol/B1: 2.42268	Sterimol/B2: 4.09977	Sterimol/B3: 4.74224
Sterimol/B4: 9.66115	Sterimol/L: 13.0226

Surface and Volume Properties
Accessible surface: 562.952	Positive charged surface: 308.397	Negative charged surface: 254.554	Volume: 299.125
Hydrophobic surface: 490.07	Hydrophilic surface: 72.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.