MMsINC Database Search


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MMsINC code: MMs02712012

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₄O

SMILES:

Clc1cc(NC(=O)NCc2nn(C)c(c2)C)ccc1Cl

InChI:

InChI=1/C13H14Cl2N4O/c1-8-5-10(18-19(8)2)7-16-13(20)17-9-3-4-11(14)12(15)6-9/h3-6H,7H2,1-2H3,(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6703 kcal/mol

Physical Properties
Molecular Weight: 313.188 g/mol	logS: -3.46103	SlogP: 3.98262	Reactive groups: 0

Topological Properties
Globularity: 0.0385592	Sterimol/B1: 2.39912	Sterimol/B2: 2.78076	Sterimol/B3: 4.62282
Sterimol/B4: 5.36408	Sterimol/L: 17.7646

Surface and Volume Properties
Accessible surface: 550.464	Positive charged surface: 304.351	Negative charged surface: 246.113	Volume: 275.75
Hydrophobic surface: 454.474	Hydrophilic surface: 95.99

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.