MMsINC Database Search


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MMsINC code: MMs01515923

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O1CCN(\N=C\c2cn(nc2-c2cccnc2)-c2ccccc2)CC1

InChI:

InChI=1/C19H19N5O/c1-2-6-18(7-3-1)24-15-17(14-21-23-9-11-25-12-10-23)19(22-24)16-5-4-8-20-13-16/h1-8,13-15H,9-12H2/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.704 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -2.84106	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0325952	Sterimol/B1: 3.10632	Sterimol/B2: 3.21997	Sterimol/B3: 4.55169
Sterimol/B4: 7.30205	Sterimol/L: 17.1304

Surface and Volume Properties
Accessible surface: 594.42	Positive charged surface: 415.528	Negative charged surface: 178.892	Volume: 328.25
Hydrophobic surface: 516.669	Hydrophilic surface: 77.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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.