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MMsINC code: MMs01183790

Type: Neutral
Formula: C₁₄H₁₆ClN₃

SMILES:

Clc1cc(ccc1)Cn1ccnc1CNC1CC1

InChI:

InChI=1/C14H16ClN3/c15-12-3-1-2-11(8-12)10-18-7-6-16-14(18)9-17-13-4-5-13/h1-3,6-8,13,17H,4-5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3635 kcal/mol

Physical Properties
Molecular Weight: 261.756 g/mol	logS: -2.51	SlogP: 3.3696	Reactive groups: 0

Topological Properties
Globularity: 0.102182	Sterimol/B1: 3.49052	Sterimol/B2: 3.52746	Sterimol/B3: 5.08778
Sterimol/B4: 6.78873	Sterimol/L: 13.8605

Surface and Volume Properties
Accessible surface: 503.984	Positive charged surface: 296.232	Negative charged surface: 207.752	Volume: 257.25
Hydrophobic surface: 404.589	Hydrophilic surface: 99.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01183791
COMGENEX-ZINC06688776