MMsINC Database Search


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MMsINC code: MMs00523120

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(N1CCc2c1cccc2)CCCn1nc(C)c([N+](=O)[O-])c1C

InChI:

InChI=1/C17H20N4O3/c1-12-17(21(23)24)13(2)20(18-12)10-5-8-16(22)19-11-9-14-6-3-4-7-15(14)19/h3-4,6-7H,5,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9793 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.28994	SlogP: 3.04401	Reactive groups: 0

Topological Properties
Globularity: 0.0761107	Sterimol/B1: 2.31958	Sterimol/B2: 3.91687	Sterimol/B3: 5.43796
Sterimol/B4: 6.08097	Sterimol/L: 17.2485

Surface and Volume Properties
Accessible surface: 588.929	Positive charged surface: 347.324	Negative charged surface: 241.605	Volume: 307.875
Hydrophobic surface: 459.783	Hydrophilic surface: 129.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.