MMsINC Database Search


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MMsINC code: MMs02387230

Type: Tautomer
Formula: C₉H₁₂ClN₅

SMILES:

Clc1nc(NCCCC)c2nc[nH]c2n1

InChI:

InChI=1/C9H12ClN5/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5H,2-4H2,1H3,(H2,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8012 kcal/mol

Physical Properties
Molecular Weight: 225.683 g/mol	logS: -3.95989	SlogP: 2.2183	Reactive groups: 1

Topological Properties
Globularity: 0.0201128	Sterimol/B1: 2.3752	Sterimol/B2: 2.37699	Sterimol/B3: 3.8127
Sterimol/B4: 6.57254	Sterimol/L: 14.2249

Surface and Volume Properties
Accessible surface: 443.108	Positive charged surface: 299.477	Negative charged surface: 143.631	Volume: 204.625
Hydrophobic surface: 309.088	Hydrophilic surface: 134.02

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02387229
NCID-ZINC04429068