MMsINC Database Search


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MMsINC code: MMs01207375

Type: Neutral
Formula: C₁₄H₁₂ClN₃O

SMILES:

Clc1cc2nc(nc(NCC)c2cc1)-c1occc1

InChI:

InChI=1/C14H12ClN3O/c1-2-16-13-10-6-5-9(15)8-11(10)17-14(18-13)12-4-3-7-19-12/h3-8H,2H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3449 kcal/mol

Physical Properties
Molecular Weight: 273.723 g/mol	logS: -5.55675	SlogP: 3.975	Reactive groups: 0

Topological Properties
Globularity: 0.0121161	Sterimol/B1: 2.375	Sterimol/B2: 2.37551	Sterimol/B3: 2.53357
Sterimol/B4: 11.0786	Sterimol/L: 12.9001

Surface and Volume Properties
Accessible surface: 504.782	Positive charged surface: 259.826	Negative charged surface: 239.42	Volume: 253.125
Hydrophobic surface: 421.723	Hydrophilic surface: 83.059

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: no related molecules available.