MMsINC Database Search


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MMsINC code: MMs01935081

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O(CCCC)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C15H17N3O/c1-3-4-7-19-15-14-13(16-9-17-15)11-8-10(2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.41 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -4.27288	SlogP: 3.59842	Reactive groups: 0

Topological Properties
Globularity: 0.0110222	Sterimol/B1: 2.37502	Sterimol/B2: 2.51211	Sterimol/B3: 3.50282
Sterimol/B4: 6.45408	Sterimol/L: 17.7799

Surface and Volume Properties
Accessible surface: 520.148	Positive charged surface: 363.442	Negative charged surface: 150.182	Volume: 257.75
Hydrophobic surface: 401.963	Hydrophilic surface: 118.185

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.