MMsINC Database Search


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MMsINC code: MMs03189573

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O\N=C(/C(n1ccnc1C)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-14-19-12-13-21(14)18(16-10-6-3-7-11-16)17(20-22)15-8-4-2-5-9-15/h2-13,18,22H,1H3/b20-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.938 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.55777	SlogP: 3.75492	Reactive groups: 0

Topological Properties
Globularity: 0.251217	Sterimol/B1: 2.54484	Sterimol/B2: 3.42697	Sterimol/B3: 5.84713
Sterimol/B4: 8.60179	Sterimol/L: 14.3016

Surface and Volume Properties
Accessible surface: 519.829	Positive charged surface: 316.719	Negative charged surface: 203.111	Volume: 293
Hydrophobic surface: 439.518	Hydrophilic surface: 80.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.