MMsINC Database Search


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MMsINC code: MMs02163178

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C(N1CCCN(CC1)c1ncc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H18N4O3/c22-17(14-5-2-1-3-6-14)20-10-4-9-19(11-12-20)16-8-7-15(13-18-16)21(23)24/h1-3,5-8,13H,4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.624 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -3.34073	SlogP: 2.3423	Reactive groups: 0

Topological Properties
Globularity: 0.105799	Sterimol/B1: 2.94853	Sterimol/B2: 4.10772	Sterimol/B3: 4.36249
Sterimol/B4: 5.80582	Sterimol/L: 17.258

Surface and Volume Properties
Accessible surface: 549.066	Positive charged surface: 323.964	Negative charged surface: 225.102	Volume: 298.25
Hydrophobic surface: 419.542	Hydrophilic surface: 129.524

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.