MMsINC Database Search


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MMsINC code: MMs00503965

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C17H17N3O/c1-3-20-12(2)18-15-11-13(9-10-16(15)20)17(21)19-14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3114 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.98808	SlogP: 3.88332	Reactive groups: 0

Topological Properties
Globularity: 0.018571	Sterimol/B1: 2.20219	Sterimol/B2: 2.27939	Sterimol/B3: 3.47693
Sterimol/B4: 5.9207	Sterimol/L: 16.9365

Surface and Volume Properties
Accessible surface: 531.646	Positive charged surface: 319.35	Negative charged surface: 212.296	Volume: 279.625
Hydrophobic surface: 445.637	Hydrophilic surface: 86.009

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.