MMsINC Database Search


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MMsINC code: MMs01776424

Type: Neutral
Formula: C₁₇H₂₂N₆O₃

SMILES:

O=C(N\N=C/c1ccc(N(C)C)cc1)C(n1nc(C)c([N+](=O)[O-])c1C)C

InChI:

InChI=1/C17H22N6O3/c1-11-16(23(25)26)12(2)22(20-11)13(3)17(24)19-18-10-14-6-8-15(9-7-14)21(4)5/h6-10,13H,1-5H3,(H,19,24)/b18-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.492 kcal/mol

Physical Properties
Molecular Weight: 358.402 g/mol	logS: -3.56627	SlogP: 2.28094	Reactive groups: 0

Topological Properties
Globularity: 0.0730166	Sterimol/B1: 2.40508	Sterimol/B2: 4.55552	Sterimol/B3: 5.71186
Sterimol/B4: 6.64143	Sterimol/L: 18.2275

Surface and Volume Properties
Accessible surface: 631.104	Positive charged surface: 395.242	Negative charged surface: 235.862	Volume: 341.25
Hydrophobic surface: 452.764	Hydrophilic surface: 178.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.