MMsINC Database Search


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MMsINC code: MMs01957108

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(C)c1c(cccc1OC)\C=N\Nc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H17N5O2/c1-25-15-9-5-6-12(18(15)26-2)10-22-24-19-17-16(20-11-21-19)13-7-3-4-8-14(13)23-17/h3-11,23H,1-2H3,(H,20,21,24)/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.114 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.42717	SlogP: 3.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0092405	Sterimol/B1: 2.3418	Sterimol/B2: 3.40641	Sterimol/B3: 3.42938
Sterimol/B4: 6.50682	Sterimol/L: 18.7356

Surface and Volume Properties
Accessible surface: 605.875	Positive charged surface: 424.627	Negative charged surface: 175.553	Volume: 327.125
Hydrophobic surface: 476.378	Hydrophilic surface: 129.497

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.