MMsINC Database Search


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MMsINC code: MMs02693648

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(CNc1nc(ccn1)C)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5625 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.38848	SlogP: 2.56112	Reactive groups: 0

Topological Properties
Globularity: 0.00478522	Sterimol/B1: 2.37713	Sterimol/B2: 2.51236	Sterimol/B3: 2.87314
Sterimol/B4: 5.76865	Sterimol/L: 17.3216

Surface and Volume Properties
Accessible surface: 513.621	Positive charged surface: 326.091	Negative charged surface: 181.742	Volume: 257.125
Hydrophobic surface: 389.334	Hydrophilic surface: 124.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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.