MMsINC Database Search


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MMsINC code: MMs01789061

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(NCCCn1ccnc1)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C19H19N5O/c1-13-18-15(14-5-2-3-6-16(14)23-18)11-17(22-13)19(25)21-7-4-9-24-10-8-20-12-24/h2-3,5-6,8,10-12,23H,4,7,9H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5597 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.3701	SlogP: 3.30752	Reactive groups: 0

Topological Properties
Globularity: 0.0177943	Sterimol/B1: 1.969	Sterimol/B2: 3.59561	Sterimol/B3: 3.62071
Sterimol/B4: 7.43429	Sterimol/L: 20.3024

Surface and Volume Properties
Accessible surface: 624.331	Positive charged surface: 410.866	Negative charged surface: 201.496	Volume: 323.625
Hydrophobic surface: 511.901	Hydrophilic surface: 112.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.