MMsINC Database Search


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MMsINC code: MMs00126822

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)C(C)C

InChI:

InChI=1/C17H17N3O/c1-12(2)17(21)18-14-7-5-6-13(10-14)15-11-20-9-4-3-8-16(20)19-15/h3-12H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4992 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.62389	SlogP: 3.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0134695	Sterimol/B1: 2.63794	Sterimol/B2: 3.12359	Sterimol/B3: 4.30504
Sterimol/B4: 6.48392	Sterimol/L: 16.6288

Surface and Volume Properties
Accessible surface: 542.723	Positive charged surface: 322.152	Negative charged surface: 220.571	Volume: 280.125
Hydrophobic surface: 443.623	Hydrophilic surface: 99.1

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.