MMsINC Database Search


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MMsINC code: MMs02920992

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₅O

SMILES:

Clc1cccc(Cl)c1Cn1nc(C)c(NC(=O)c2nn(cc2)C)c1C

InChI:

InChI=1/C17H17Cl2N5O/c1-10-16(20-17(25)15-7-8-23(3)22-15)11(2)24(21-10)9-12-13(18)5-4-6-14(12)19/h4-8H,9H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.131 kcal/mol

Physical Properties
Molecular Weight: 378.263 g/mol	logS: -4.03115	SlogP: 4.46644	Reactive groups: 0

Topological Properties
Globularity: 0.0723261	Sterimol/B1: 2.20812	Sterimol/B2: 2.6937	Sterimol/B3: 4.74082
Sterimol/B4: 7.72572	Sterimol/L: 16.5141

Surface and Volume Properties
Accessible surface: 607.236	Positive charged surface: 344.274	Negative charged surface: 262.962	Volume: 332.5
Hydrophobic surface: 508.83	Hydrophilic surface: 98.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.