MMsINC Database Search


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MMsINC code: MMs01340136

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

o1c2c(ncnc2Nc2cc(ccc2C)C)c2c1cccc2

InChI:

InChI=1/C18H15N3O/c1-11-7-8-12(2)14(9-11)21-18-17-16(19-10-20-18)13-5-3-4-6-15(13)22-17/h3-10H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8209 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -6.11452	SlogP: 4.73644	Reactive groups: 0

Topological Properties
Globularity: 0.0198937	Sterimol/B1: 2.14678	Sterimol/B2: 2.54888	Sterimol/B3: 3.47861
Sterimol/B4: 7.34747	Sterimol/L: 15.9756

Surface and Volume Properties
Accessible surface: 533.527	Positive charged surface: 334.756	Negative charged surface: 193.925	Volume: 283.75
Hydrophobic surface: 454.073	Hydrophilic surface: 79.454

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.