MMsINC Database Search


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MMsINC code: MMs02920760

Type: Neutral
Formula: C₁₅H₁₉ClN₄O

SMILES:

Clc1ccc(NC(=O)N(Cc2cnn(CC)c2C)C)cc1

InChI:

InChI=1/C15H19ClN4O/c1-4-20-11(2)12(9-17-20)10-19(3)15(21)18-14-7-5-13(16)6-8-14/h5-9H,4,10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5084 kcal/mol

Physical Properties
Molecular Weight: 306.797 g/mol	logS: -2.79504	SlogP: 4.06152	Reactive groups: 0

Topological Properties
Globularity: 0.108356	Sterimol/B1: 2.82822	Sterimol/B2: 3.64886	Sterimol/B3: 3.70444
Sterimol/B4: 7.61013	Sterimol/L: 15.628

Surface and Volume Properties
Accessible surface: 548	Positive charged surface: 351.032	Negative charged surface: 196.968	Volume: 293.75
Hydrophobic surface: 478.381	Hydrophilic surface: 69.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.