MMsINC Database Search


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MMsINC code: MMs03541461

Type: Neutral
Formula: C₉H₁₀ClN₃

SMILES:

Clc1ccccc1NC=1NCCN=1

InChI:

InChI=1/C9H10ClN3/c10-7-3-1-2-4-8(7)13-9-11-5-6-12-9/h1-4H,5-6H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.228 kcal/mol

Physical Properties
Molecular Weight: 195.653 g/mol	logS: -2.40609	SlogP: 1.7111	Reactive groups: 0

Topological Properties
Globularity: 0.0258795	Sterimol/B1: 2.20186	Sterimol/B2: 2.55836	Sterimol/B3: 2.9902
Sterimol/B4: 6.51914	Sterimol/L: 11.6209

Surface and Volume Properties
Accessible surface: 383.88	Positive charged surface: 245.331	Negative charged surface: 138.55	Volume: 180.75
Hydrophobic surface: 312.956	Hydrophilic surface: 70.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.