MMsINC Database Search


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MMsINC code: MMs01935123

Type: Neutral
Formula: C₁₇H₂₂N₆O₃

SMILES:

O(C)c1cc(Nc2nc(N3CCCCCC3)c([N+](=O)[O-])c(n2)N)ccc1

InChI:

InChI=1/C17H22N6O3/c1-26-13-8-6-7-12(11-13)19-17-20-15(18)14(23(24)25)16(21-17)22-9-4-2-3-5-10-22/h6-8,11H,2-5,9-10H2,1H3,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.468 kcal/mol

Physical Properties
Molecular Weight: 358.402 g/mol	logS: -4.57714	SlogP: 3.0996	Reactive groups: 0

Topological Properties
Globularity: 0.0309873	Sterimol/B1: 3.11012	Sterimol/B2: 3.67789	Sterimol/B3: 3.74374
Sterimol/B4: 6.43522	Sterimol/L: 18.209

Surface and Volume Properties
Accessible surface: 593.714	Positive charged surface: 421.252	Negative charged surface: 172.462	Volume: 327.875
Hydrophobic surface: 404.856	Hydrophilic surface: 188.858

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.