MMsINC Database Search


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MMsINC code: MMs02630096

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1NCN1N(C(=O)C=C1C)c1ccccc1

InChI:

InChI=1/C17H15Cl2N3O/c1-12-9-17(23)22(14-5-3-2-4-6-14)21(12)11-20-16-8-7-13(18)10-15(16)19/h2-10,20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.128 kcal/mol

Physical Properties
Molecular Weight: 348.233 g/mol	logS: -4.7463	SlogP: 4.5304	Reactive groups: 0

Topological Properties
Globularity: 0.150413	Sterimol/B1: 2.57005	Sterimol/B2: 3.57329	Sterimol/B3: 3.97705
Sterimol/B4: 8.32034	Sterimol/L: 14.9653

Surface and Volume Properties
Accessible surface: 545.464	Positive charged surface: 237.512	Negative charged surface: 307.952	Volume: 311.375
Hydrophobic surface: 488.772	Hydrophilic surface: 56.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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.