MMsINC Database Search


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MMsINC code: MMs00066013

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(N\N=C(/C)\c1ccncc1)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C19H19N5O/c1-3-14-4-6-16(7-5-14)17-12-18(23-22-17)19(25)24-21-13(2)15-8-10-20-11-9-15/h4-12H,3H2,1-2H3,(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)=91.4979 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -4.55945	SlogP: 3.18807	Reactive groups: 0

Topological Properties
Globularity: 0.00788443	Sterimol/B1: 2.03125	Sterimol/B2: 3.47404	Sterimol/B3: 4.25284
Sterimol/B4: 4.32732	Sterimol/L: 21.8899

Surface and Volume Properties
Accessible surface: 626.417	Positive charged surface: 389.359	Negative charged surface: 237.058	Volume: 326.5
Hydrophobic surface: 464.182	Hydrophilic surface: 162.235

Pharmacophoric Properties
Hydrogen bond donors: 3	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.