MMsINC Database Search


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MMsINC code: MMs02227650

Type: Tautomer
Formula: C₁₀H₁₃ClN₄

SMILES:

Clc1cc2CN(CCNc2cc1)C(N)=N

InChI:

InChI=1/C10H13ClN4/c11-8-1-2-9-7(5-8)6-15(10(12)13)4-3-14-9/h1-2,5,14H,3-4,6H2,(H3,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8603 kcal/mol

Physical Properties
Molecular Weight: 224.695 g/mol	logS: -2.25258	SlogP: 1.72737	Reactive groups: 0

Topological Properties
Globularity: 0.151211	Sterimol/B1: 2.64684	Sterimol/B2: 3.94152	Sterimol/B3: 3.98596
Sterimol/B4: 5.59479	Sterimol/L: 11.0661

Surface and Volume Properties
Accessible surface: 407.049	Positive charged surface: 262.732	Negative charged surface: 144.317	Volume: 205.125
Hydrophobic surface: 259.345	Hydrophilic surface: 147.704

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02227649
NCID-ZINC01566290