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MMsINC code: MMs02666110

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C(N\N=C\c1cn(nc1C)CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N5O/c1-3-21-10-12(11(2)20-21)8-18-19-16(22)14-9-17-15-7-5-4-6-13(14)15/h4-10,17H,3H2,1-2H3,(H,19,22)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0898 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -2.7987	SlogP: 2.72302	Reactive groups: 0

Topological Properties
Globularity: 0.0094568	Sterimol/B1: 2.43757	Sterimol/B2: 3.58187	Sterimol/B3: 4.19934
Sterimol/B4: 4.4935	Sterimol/L: 19.4575

Surface and Volume Properties
Accessible surface: 571.781	Positive charged surface: 353.516	Negative charged surface: 212.594	Volume: 290.875
Hydrophobic surface: 404.043	Hydrophilic surface: 167.738

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.