MMsINC Database Search


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MMsINC code: MMs01300100

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cn(nc1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C17H15N3O/c1-13(21)18-16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9542 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.14342	SlogP: 3.4977	Reactive groups: 0

Topological Properties
Globularity: 0.0212043	Sterimol/B1: 2.44094	Sterimol/B2: 2.47561	Sterimol/B3: 3.04721
Sterimol/B4: 9.7448	Sterimol/L: 15.0257

Surface and Volume Properties
Accessible surface: 526.719	Positive charged surface: 279.317	Negative charged surface: 247.402	Volume: 275.875
Hydrophobic surface: 460.906	Hydrophilic surface: 65.813

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.