MMsINC Database Search


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MMsINC code: MMs02701576

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C19H16N4O3/c1-24-12-3-4-14-13(7-12)17-18(23-14)19(22-9-21-17)20-8-11-2-5-15-16(6-11)26-10-25-15/h2-7,9,23H,8,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2837 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.27422	SlogP: 3.7269	Reactive groups: 0

Topological Properties
Globularity: 0.0341518	Sterimol/B1: 2.96244	Sterimol/B2: 3.35894	Sterimol/B3: 4.19121
Sterimol/B4: 7.52647	Sterimol/L: 19.8018

Surface and Volume Properties
Accessible surface: 605.855	Positive charged surface: 421.37	Negative charged surface: 177.827	Volume: 316.5
Hydrophobic surface: 433.164	Hydrophilic surface: 172.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.