MMsINC Database Search


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MMsINC code: MMs00964499

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1cccnc1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C18H17N3O/c22-18(20-16-9-6-10-19-14-16)17(21-11-4-5-12-21)13-15-7-2-1-3-8-15/h1-12,14,17H,13H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.482 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -2.28977	SlogP: 3.40107	Reactive groups: 0

Topological Properties
Globularity: 0.0751907	Sterimol/B1: 3.38436	Sterimol/B2: 3.41604	Sterimol/B3: 3.64651
Sterimol/B4: 6.26969	Sterimol/L: 16.4523

Surface and Volume Properties
Accessible surface: 536.344	Positive charged surface: 339.324	Negative charged surface: 197.021	Volume: 292.375
Hydrophobic surface: 476.859	Hydrophilic surface: 59.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.