MMsINC Database Search


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MMsINC code: MMs01012984

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(Nc1ncccc1C)Cn1ncc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5049 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.77163	SlogP: 2.64482	Reactive groups: 0

Topological Properties
Globularity: 0.107889	Sterimol/B1: 2.13166	Sterimol/B2: 4.03478	Sterimol/B3: 5.01928
Sterimol/B4: 6.50241	Sterimol/L: 14.8176

Surface and Volume Properties
Accessible surface: 507.944	Positive charged surface: 326.947	Negative charged surface: 175.994	Volume: 256
Hydrophobic surface: 445.777	Hydrophilic surface: 62.167

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.