MMsINC Database Search


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MMsINC code: MMs01913729

Type: Neutral
Formula: C₁₇H₂₂N₆O₄

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(N2CCCCC2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C17H22N6O4/c1-26-11-6-7-13(27-2)12(10-11)19-17-20-15(18)14(23(24)25)16(21-17)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.171 kcal/mol

Physical Properties
Molecular Weight: 374.401 g/mol	logS: -4.42575	SlogP: 2.7181	Reactive groups: 0

Topological Properties
Globularity: 0.0565359	Sterimol/B1: 3.15141	Sterimol/B2: 3.31332	Sterimol/B3: 4.31005
Sterimol/B4: 8.78277	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 628.531	Positive charged surface: 473.329	Negative charged surface: 155.203	Volume: 334.75
Hydrophobic surface: 440.284	Hydrophilic surface: 188.247

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.