MMsINC Database Search


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MMsINC code: MMs01955910

Type: Neutral
Formula: C₁₉H₁₅N₇O

SMILES:

O(C)c1cc2c([nH]cc2\C=N\Nc2nc3[nH]c4c(c3nn2)cccc4)cc1

InChI:

InChI=1/C19H15N7O/c1-27-12-6-7-15-14(8-12)11(9-20-15)10-21-25-19-23-18-17(24-26-19)13-4-2-3-5-16(13)22-18/h2-10,20H,1H3,(H2,22,23,25,26)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.709 kcal/mol

Physical Properties
Molecular Weight: 357.377 g/mol	logS: -5.71449	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.00168994	Sterimol/B1: 2.31424	Sterimol/B2: 2.3741	Sterimol/B3: 2.37629
Sterimol/B4: 9.44065	Sterimol/L: 18.3966

Surface and Volume Properties
Accessible surface: 624.357	Positive charged surface: 380.927	Negative charged surface: 230.993	Volume: 331.25
Hydrophobic surface: 421.327	Hydrophilic surface: 203.03

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.