MMsINC Database Search


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MMsINC code: MMs01398218

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCCC(C)C)C

InChI:

InChI=1/C15H19N3O2/c1-10(2)8-9-16-14(19)13-11-6-4-5-7-12(11)15(20)18(3)17-13/h4-7,10H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9045 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.81745	SlogP: 1.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0250781	Sterimol/B1: 2.38082	Sterimol/B2: 3.73329	Sterimol/B3: 4.73664
Sterimol/B4: 6.04532	Sterimol/L: 15.9003

Surface and Volume Properties
Accessible surface: 523.291	Positive charged surface: 366.256	Negative charged surface: 157.035	Volume: 270.125
Hydrophobic surface: 392.067	Hydrophilic surface: 131.224

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.