MMsINC Database Search


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MMsINC code: MMs03485533

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(N(Cc1cn(nc1C)CC)C)\C=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N4O3/c1-4-20-12-15(13(2)18-20)11-19(3)17(22)10-7-14-5-8-16(9-6-14)21(23)24/h5-10,12H,4,11H2,1-3H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2245 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.45962	SlogP: 3.32422	Reactive groups: 0

Topological Properties
Globularity: 0.11737	Sterimol/B1: 2.95653	Sterimol/B2: 3.55125	Sterimol/B3: 5.25436
Sterimol/B4: 6.25108	Sterimol/L: 16.6004

Surface and Volume Properties
Accessible surface: 584.615	Positive charged surface: 368.951	Negative charged surface: 215.664	Volume: 314.375
Hydrophobic surface: 445.759	Hydrophilic surface: 138.856

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.