MMsINC Database Search


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MMsINC code: MMs01794308

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

OCCCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C14H16N4O/c1-9-3-4-11-10(7-9)12-13(18-11)14(17-8-16-12)15-5-2-6-19/h3-4,7-8,18-19H,2,5-6H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6697 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.97399	SlogP: 2.21382	Reactive groups: 0

Topological Properties
Globularity: 0.00996068	Sterimol/B1: 2.37774	Sterimol/B2: 2.51225	Sterimol/B3: 4.60849
Sterimol/B4: 5.28826	Sterimol/L: 17.4678

Surface and Volume Properties
Accessible surface: 511.63	Positive charged surface: 361.237	Negative charged surface: 144.764	Volume: 251.25
Hydrophobic surface: 353.521	Hydrophilic surface: 158.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.