MMsINC Database Search


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MMsINC code: MMs00803193

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O1CCCC1CNC(=O)c1c2nc3c(nc2n(C)c1N)cccc3

InChI:

InChI=1/C17H19N5O2/c1-22-15(18)13(17(23)19-9-10-5-4-8-24-10)14-16(22)21-12-7-3-2-6-11(12)20-14/h2-3,6-7,10H,4-5,8-9,18H2,1H3,(H,19,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4994 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.4197	SlogP: 1.9717	Reactive groups: 0

Topological Properties
Globularity: 0.054237	Sterimol/B1: 2.42313	Sterimol/B2: 3.05478	Sterimol/B3: 4.83359
Sterimol/B4: 9.62972	Sterimol/L: 15.9885

Surface and Volume Properties
Accessible surface: 594.54	Positive charged surface: 422.898	Negative charged surface: 171.642	Volume: 307.5
Hydrophobic surface: 454.249	Hydrophilic surface: 140.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.