MMsINC Database Search


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MMsINC code: MMs03107771

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1cncnc1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5365 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.69608	SlogP: 3.8958	Reactive groups: 0

Topological Properties
Globularity: 0.057647	Sterimol/B1: 2.16752	Sterimol/B2: 3.81542	Sterimol/B3: 4.45996
Sterimol/B4: 6.59407	Sterimol/L: 15.8562

Surface and Volume Properties
Accessible surface: 515.982	Positive charged surface: 346.765	Negative charged surface: 164.826	Volume: 272.875
Hydrophobic surface: 446.366	Hydrophilic surface: 69.616

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.