MMsINC Database Search


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MMsINC code: MMs02918650

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(N(Cc1cnn(CC)c1C)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.741 kcal/mol

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

Topological Properties
Globularity: 0.0628348	Sterimol/B1: 2.44753	Sterimol/B2: 3.3359	Sterimol/B3: 4.21231
Sterimol/B4: 7.08382	Sterimol/L: 18.2375

Surface and Volume Properties
Accessible surface: 589.37	Positive charged surface: 350.55	Negative charged surface: 238.819	Volume: 317.125
Hydrophobic surface: 438.136	Hydrophilic surface: 151.234

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.