MMsINC Database Search


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MMsINC code: MMs03348535

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N\N=C(\C)/c1ccc(N)cc1)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N5O/c1-12-3-5-15(6-4-12)17-11-18(23-22-17)19(25)24-21-13(2)14-7-9-16(20)10-8-14/h3-11H,20H2,1-2H3,(H,22,23)(H,24,25)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.043 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.02325	SlogP: 3.12132	Reactive groups: 0

Topological Properties
Globularity: 0.0137459	Sterimol/B1: 2.72128	Sterimol/B2: 3.02201	Sterimol/B3: 5.14265
Sterimol/B4: 5.74055	Sterimol/L: 18.1933

Surface and Volume Properties
Accessible surface: 619.624	Positive charged surface: 357.587	Negative charged surface: 262.037	Volume: 327.25
Hydrophobic surface: 441.403	Hydrophilic surface: 178.221

Pharmacophoric Properties
Hydrogen bond donors: 4	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.