MMsINC Database Search


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MMsINC code: MMs03414749

Type: Neutral
Formula: C₉H₁₂ClN₃O

SMILES:

Clc1ccccc1OCCN=C(N)N

InChI:

InChI=1/C9H12ClN3O/c10-7-3-1-2-4-8(7)14-6-5-13-9(11)12/h1-4H,5-6H2,(H4,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.206 kcal/mol

Physical Properties
Molecular Weight: 213.668 g/mol	logS: -2.49009	SlogP: 0.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0801391	Sterimol/B1: 2.17851	Sterimol/B2: 2.37573	Sterimol/B3: 4.47708
Sterimol/B4: 5.769	Sterimol/L: 13.0286

Surface and Volume Properties
Accessible surface: 434.777	Positive charged surface: 266.658	Negative charged surface: 168.119	Volume: 195.625
Hydrophobic surface: 290.295	Hydrophilic surface: 144.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03414750
PUBCHEM-ZINC05847712