MMsINC Database Search


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MMsINC code: MMs02855129

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1nc(nc(n1)CC)-c1ccccc1

InChI:

InChI=1/C11H10ClN3/c1-2-9-13-10(15-11(12)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.65637 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -4.66595	SlogP: 2.75437	Reactive groups: 0

Topological Properties
Globularity: 0.0356838	Sterimol/B1: 2.06543	Sterimol/B2: 3.09246	Sterimol/B3: 3.41875
Sterimol/B4: 7.31263	Sterimol/L: 12.7174

Surface and Volume Properties
Accessible surface: 434.377	Positive charged surface: 215.698	Negative charged surface: 213.5	Volume: 203.5
Hydrophobic surface: 368.1	Hydrophilic surface: 66.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.