MMsINC Database Search


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MMsINC code: MMs02646275

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(NC1CCCCC1)c1n(nc(c1)-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C17H20N4O3/c1-20-16(17(22)18-13-5-3-2-4-6-13)11-15(19-20)12-7-9-14(10-8-12)21(23)24/h7-11,13H,2-6H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9801 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.67053	SlogP: 3.417	Reactive groups: 0

Topological Properties
Globularity: 0.0346569	Sterimol/B1: 2.1595	Sterimol/B2: 3.39268	Sterimol/B3: 3.90127
Sterimol/B4: 8.87862	Sterimol/L: 18.5684

Surface and Volume Properties
Accessible surface: 588.642	Positive charged surface: 363.12	Negative charged surface: 225.521	Volume: 308.875
Hydrophobic surface: 452.255	Hydrophilic surface: 136.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.