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MMsINC code: MMs00761931

Type: Neutral
Formula: C₁₄H₁₉N₅O₂

SMILES:

O=C(NCc1ncccc1)C(=O)NN=C1CCN(CC1)C

InChI:

InChI=1/C14H19N5O2/c1-19-8-5-11(6-9-19)17-18-14(21)13(20)16-10-12-4-2-3-7-15-12/h2-4,7H,5-6,8-10H2,1H3,(H,16,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5198 kcal/mol

Physical Properties
Molecular Weight: 289.339 g/mol	logS: -0.94697	SlogP: 0.162	Reactive groups: 0

Topological Properties
Globularity: 0.039632	Sterimol/B1: 2.74088	Sterimol/B2: 3.17325	Sterimol/B3: 4.24478
Sterimol/B4: 4.94177	Sterimol/L: 19.1469

Surface and Volume Properties
Accessible surface: 565.878	Positive charged surface: 415.971	Negative charged surface: 149.907	Volume: 280
Hydrophobic surface: 427.452	Hydrophilic surface: 138.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00761932
CHEMBRIDGE-ZINC04116580