MMsINC Database Search


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MMsINC code: MMs03430754

Type: Neutral
Formula: C₁₆H₁₄N₆O

SMILES:

O(C)c1c2c(cccc2)c(cc1)-c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C16H14N6O/c1-23-11-7-6-10(8-4-2-3-5-9(8)11)14-19-12-13(17)20-16(18)22-15(12)21-14/h2-7H,1H3,(H5,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4044 kcal/mol

Physical Properties
Molecular Weight: 306.329 g/mol	logS: -6.44062	SlogP: 2.3461	Reactive groups: 0

Topological Properties
Globularity: 0.00288967	Sterimol/B1: 2.23191	Sterimol/B2: 2.3728	Sterimol/B3: 2.37759
Sterimol/B4: 7.50854	Sterimol/L: 16.5657

Surface and Volume Properties
Accessible surface: 534.7	Positive charged surface: 371.722	Negative charged surface: 151.613	Volume: 277.625
Hydrophobic surface: 318.493	Hydrophilic surface: 216.207

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.