MMsINC Database Search


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MMsINC code: MMs03959523

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1ncnc2nc3n(c12)CCC3

InChI:

InChI=1/C15H14N4O/c1-20-11-6-4-10(5-7-11)13-14-15(17-9-16-13)18-12-3-2-8-19(12)14/h4-7,9H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7531 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -4.02897	SlogP: 2.71447	Reactive groups: 0

Topological Properties
Globularity: 0.0533271	Sterimol/B1: 2.55529	Sterimol/B2: 3.4699	Sterimol/B3: 3.81148
Sterimol/B4: 7.51227	Sterimol/L: 13.1685

Surface and Volume Properties
Accessible surface: 475.981	Positive charged surface: 347.111	Negative charged surface: 125.533	Volume: 251.875
Hydrophobic surface: 365.623	Hydrophilic surface: 110.358

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.