MMsINC Database Search


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MMsINC code: MMs00755707

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

Oc1nc(nc2c1cccc2)\C=C\c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H17N3O/c1-13-14(15-7-4-6-10-18(15)23(13)2)11-12-19-21-17-9-5-3-8-16(17)20(24)22-19/h3-12H,1-2H3,(H,21,22,24)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2786 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.66013	SlogP: 4.66512	Reactive groups: 0

Topological Properties
Globularity: 0.0360168	Sterimol/B1: 2.05732	Sterimol/B2: 2.76331	Sterimol/B3: 3.95111
Sterimol/B4: 8.42835	Sterimol/L: 16.7625

Surface and Volume Properties
Accessible surface: 577.111	Positive charged surface: 342.992	Negative charged surface: 223.592	Volume: 310.875
Hydrophobic surface: 476.874	Hydrophilic surface: 100.237

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