MMsINC Database Search


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MMsINC code: MMs01750156

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C1CCCc2nc(ncc12)Nc1nc(c2c(n1)c(cc(c2)C)C)C

InChI:

InChI=1/C19H19N5O/c1-10-7-11(2)17-13(8-10)12(3)21-19(23-17)24-18-20-9-14-15(22-18)5-4-6-16(14)25/h7-9H,4-6H2,1-3H3,(H,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3669 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.53425	SlogP: 3.60763	Reactive groups: 0

Topological Properties
Globularity: 0.0116888	Sterimol/B1: 2.88649	Sterimol/B2: 2.98167	Sterimol/B3: 3.55198
Sterimol/B4: 6.24393	Sterimol/L: 17.8451

Surface and Volume Properties
Accessible surface: 586.591	Positive charged surface: 404.894	Negative charged surface: 176.387	Volume: 319.625
Hydrophobic surface: 467.593	Hydrophilic surface: 118.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.