MMsINC Database Search


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MMsINC code: MMs02961963

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H19N5O2/c26-19(21-11-9-14-13-22-17-7-3-1-5-15(14)17)10-12-25-20(27)16-6-2-4-8-18(16)23-24-25/h1-8,13,22H,9-12H2,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0735 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.92848	SlogP: 3.37137	Reactive groups: 0

Topological Properties
Globularity: 0.0220486	Sterimol/B1: 2.552	Sterimol/B2: 3.21662	Sterimol/B3: 3.51799
Sterimol/B4: 6.98984	Sterimol/L: 21.2204

Surface and Volume Properties
Accessible surface: 644.986	Positive charged surface: 373.624	Negative charged surface: 266.642	Volume: 343
Hydrophobic surface: 518.216	Hydrophilic surface: 126.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.