MMsINC Database Search


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MMsINC code: MMs00353272

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1nc2[nH]c3c(c2nn1)cccc3)/CC

InChI:

InChI=1/C19H18N6O/c1-3-15(12-8-10-13(26-2)11-9-12)22-24-19-21-18-17(23-25-19)14-6-4-5-7-16(14)20-18/h4-11H,3H2,1-2H3,(H2,20,21,24,25)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.735 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -5.93252	SlogP: 3.7409	Reactive groups: 0

Topological Properties
Globularity: 0.021548	Sterimol/B1: 2.42272	Sterimol/B2: 2.42503	Sterimol/B3: 3.76185
Sterimol/B4: 9.32457	Sterimol/L: 18.6158

Surface and Volume Properties
Accessible surface: 613.882	Positive charged surface: 383.986	Negative charged surface: 224.746	Volume: 327.375
Hydrophobic surface: 468.119	Hydrophilic surface: 145.763

Pharmacophoric Properties
Hydrogen bond donors: 3	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.