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MMsINC code: MMs02077190

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(Nc1c2c(n(c1)C)cccc2)NCCCn1ccnc1

InChI:

InChI=1/C16H19N5O/c1-20-11-14(13-5-2-3-6-15(13)20)19-16(22)18-7-4-9-21-10-8-17-12-21/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3302 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.10644	SlogP: 3.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0206193	Sterimol/B1: 2.26285	Sterimol/B2: 3.42886	Sterimol/B3: 3.78847
Sterimol/B4: 7.78462	Sterimol/L: 18.895

Surface and Volume Properties
Accessible surface: 575.973	Positive charged surface: 419.392	Negative charged surface: 151.017	Volume: 296
Hydrophobic surface: 463.647	Hydrophilic surface: 112.326

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