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MMsINC code: MMs03377314

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

OC(=O)c1cc2ncnc(NC3CCCCC3)c2cc1

InChI:

InChI=1/C15H17N3O2/c19-15(20)10-6-7-12-13(8-10)16-9-17-14(12)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4039 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.68268	SlogP: 3.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0467796	Sterimol/B1: 2.50083	Sterimol/B2: 3.25817	Sterimol/B3: 3.41803
Sterimol/B4: 6.61377	Sterimol/L: 15.9266

Surface and Volume Properties
Accessible surface: 492.77	Positive charged surface: 340.504	Negative charged surface: 146.73	Volume: 259.625
Hydrophobic surface: 329.805	Hydrophilic surface: 162.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03377315
PUBCHEM-ZINC05763931