MMsINC Database Search


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MMsINC code: MMs00337902

Type: Ionized
Formula: C₉H₁₁ClN₃+

SMILES:

Clc1cc2nc([nH]c2cc1)C[NH2+]C

InChI:

InChI=1/C9H10ClN3/c1-11-5-9-12-7-3-2-6(10)4-8(7)13-9/h2-4,11H,5H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.08678 kcal/mol

Physical Properties
Molecular Weight: 196.661 g/mol	logS: -2.0868	SlogP: 1.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0198465	Sterimol/B1: 2.37523	Sterimol/B2: 2.39858	Sterimol/B3: 3.81811
Sterimol/B4: 4.22499	Sterimol/L: 13.2575

Surface and Volume Properties
Accessible surface: 398.813	Positive charged surface: 262.172	Negative charged surface: 136.641	Volume: 184.75
Hydrophobic surface: 297.355	Hydrophilic surface: 101.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00337900
ASINEX-ZINC04453802