MMsINC Database Search


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MMsINC code: MMs03431075

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

O(C)c1cc2c(cc1)ccc1c2nc2nc(nc(N)c2c1)N

InChI:

InChI=1/C16H13N5O/c1-22-10-5-4-8-2-3-9-6-12-14(17)20-16(18)21-15(12)19-13(9)11(8)7-10/h2-7H,1H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.181 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -6.24304	SlogP: 2.5042	Reactive groups: 0

Topological Properties
Globularity: 0.00311992	Sterimol/B1: 2.37482	Sterimol/B2: 2.37528	Sterimol/B3: 3.38813
Sterimol/B4: 7.20215	Sterimol/L: 14.9145

Surface and Volume Properties
Accessible surface: 502.945	Positive charged surface: 324.522	Negative charged surface: 156.28	Volume: 268
Hydrophobic surface: 293.355	Hydrophilic surface: 209.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.