MMsINC Database Search


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MMsINC code: MMs00657504

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cc(N)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C15H16ClN3O2/c16-12-10-11(17)3-4-13(12)18-5-7-19(8-6-18)15(20)14-2-1-9-21-14/h1-4,9-10H,5-8,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.987 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.50235	SlogP: 2.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0889866	Sterimol/B1: 2.91711	Sterimol/B2: 3.39596	Sterimol/B3: 5.27077
Sterimol/B4: 5.6851	Sterimol/L: 16.3493

Surface and Volume Properties
Accessible surface: 520.017	Positive charged surface: 313.739	Negative charged surface: 206.278	Volume: 276.125
Hydrophobic surface: 411.151	Hydrophilic surface: 108.866

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.