MMsINC Database Search


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MMsINC code: MMs00805574

Type: Neutral
Formula: C₁₅H₉Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C15H9Cl2N3O/c16-10-2-4-12(11(17)8-10)20-15(21)9-1-3-13-14(7-9)19-6-5-18-13/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8096 kcal/mol

Physical Properties
Molecular Weight: 318.163 g/mol	logS: -4.12265	SlogP: 4.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0109249	Sterimol/B1: 2.25201	Sterimol/B2: 3.15778	Sterimol/B3: 3.49177
Sterimol/B4: 5.13596	Sterimol/L: 17.5608

Surface and Volume Properties
Accessible surface: 507.321	Positive charged surface: 242.169	Negative charged surface: 265.152	Volume: 266.875
Hydrophobic surface: 433.92	Hydrophilic surface: 73.401

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.