MMsINC Database Search


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MMsINC code: MMs02667376

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(C)c1cc(OC)ccc1-c1nc2c(n1C)ccnc2

InChI:

InChI=1/C15H15N3O2/c1-18-13-6-7-16-9-12(13)17-15(18)11-5-4-10(19-2)8-14(11)20-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0267 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.22687	SlogP: 3.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0555355	Sterimol/B1: 2.1681	Sterimol/B2: 2.30337	Sterimol/B3: 4.28867
Sterimol/B4: 7.87328	Sterimol/L: 15.7642

Surface and Volume Properties
Accessible surface: 499.382	Positive charged surface: 404.079	Negative charged surface: 95.3031	Volume: 259.75
Hydrophobic surface: 450.342	Hydrophilic surface: 49.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.