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MMsINC code: MMs01964473

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)C

InChI:

InChI=1/C16H19N5O/c1-11-17-7-9-21(11)8-6-16-19-14-10-13(18-12(2)22)4-5-15(14)20(16)3/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1395 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.05975	SlogP: 2.90489	Reactive groups: 0

Topological Properties
Globularity: 0.0187634	Sterimol/B1: 2.22897	Sterimol/B2: 2.75085	Sterimol/B3: 2.81761
Sterimol/B4: 7.55186	Sterimol/L: 18.4895

Surface and Volume Properties
Accessible surface: 561.955	Positive charged surface: 390.449	Negative charged surface: 171.506	Volume: 292.625
Hydrophobic surface: 451.927	Hydrophilic surface: 110.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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.