MMsINC Database Search


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MMsINC code: MMs03538031

Type: Neutral
Formula: C₉H₉Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1NC=1NCCN=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2459 kcal/mol

Physical Properties
Molecular Weight: 230.098 g/mol	logS: -3.14038	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0250938	Sterimol/B1: 2.19162	Sterimol/B2: 2.55754	Sterimol/B3: 2.9969
Sterimol/B4: 6.51783	Sterimol/L: 12.7863

Surface and Volume Properties
Accessible surface: 407.603	Positive charged surface: 220.91	Negative charged surface: 186.693	Volume: 193.5
Hydrophobic surface: 335.962	Hydrophilic surface: 71.641

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.