MMsINC Database Search


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MMsINC code: MMs02342833

Type: Neutral
Formula: C₈H₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(N)C)ccc1Cl

InChI:

InChI=1/C8H9Cl2N3O/c1-13(11)8(14)12-5-2-3-6(9)7(10)4-5/h2-4H,11H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8482 kcal/mol

Physical Properties
Molecular Weight: 234.086 g/mol	logS: -2.8767	SlogP: 2.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0261765	Sterimol/B1: 2.33293	Sterimol/B2: 2.96881	Sterimol/B3: 3.97556
Sterimol/B4: 4.79914	Sterimol/L: 13.4334

Surface and Volume Properties
Accessible surface: 415.069	Positive charged surface: 212.342	Negative charged surface: 202.728	Volume: 191.5
Hydrophobic surface: 315.79	Hydrophilic surface: 99.279

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: no related molecules available.