MMsINC Database Search


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MMsINC code: MMs01725291

Type: Neutral
Formula: C₉H₉Cl₂N₃

SMILES:

Clc1cccc(Cl)c1N=C1NCCN1

InChI:

InChI=1/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2299 kcal/mol

Physical Properties
Molecular Weight: 230.098 g/mol	logS: -3.14038	SlogP: 2.1737	Reactive groups: 0

Topological Properties
Globularity: 0.13109	Sterimol/B1: 2.89859	Sterimol/B2: 3.80774	Sterimol/B3: 4.75531
Sterimol/B4: 4.76169	Sterimol/L: 11.6131

Surface and Volume Properties
Accessible surface: 408.819	Positive charged surface: 223.815	Negative charged surface: 185.004	Volume: 193.125
Hydrophobic surface: 328.891	Hydrophilic surface: 79.928

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.