MMsINC Database Search


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MMsINC code: MMs03671183

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

o1c(nnc1CNc1ncccc1C)-c1ccccc1

InChI:

InChI=1/C15H14N4O/c1-11-6-5-9-16-14(11)17-10-13-18-19-15(20-13)12-7-3-2-4-8-12/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0511 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.96168	SlogP: 3.31852	Reactive groups: 0

Topological Properties
Globularity: 0.0632764	Sterimol/B1: 2.32152	Sterimol/B2: 3.13282	Sterimol/B3: 4.69718
Sterimol/B4: 6.09725	Sterimol/L: 17.1556

Surface and Volume Properties
Accessible surface: 523.258	Positive charged surface: 315.396	Negative charged surface: 207.862	Volume: 259.125
Hydrophobic surface: 427.436	Hydrophilic surface: 95.822

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.