MMsINC Database Search


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MMsINC code: MMs02814440

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ncc2c(cccc2)c1-c1ccc(N)cc1)C

InChI:

InChI=1/C17H15N3O/c1-11(21)20-17-16(12-6-8-14(18)9-7-12)15-5-3-2-4-13(15)10-19-17/h2-10H,18H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9822 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.67259	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0774435	Sterimol/B1: 2.56494	Sterimol/B2: 3.14831	Sterimol/B3: 3.62506
Sterimol/B4: 9.12019	Sterimol/L: 12.9344

Surface and Volume Properties
Accessible surface: 510.749	Positive charged surface: 320.723	Negative charged surface: 178.428	Volume: 270.25
Hydrophobic surface: 398.311	Hydrophilic surface: 112.438

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.