MMsINC Database Search


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MMsINC code: MMs00778948

Type: Neutral
Formula: C₁₆H₂₄N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1)C(C)(C)C

InChI:

InChI=1/C16H24N4O3/c1-16(2,3)15(21)19-9-7-18(8-10-19)12-5-6-14(20(22)23)13(11-12)17-4/h5-6,11,17H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.713 kcal/mol

Physical Properties
Molecular Weight: 320.393 g/mol	logS: -2.72707	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0702269	Sterimol/B1: 3.1852	Sterimol/B2: 4.29345	Sterimol/B3: 4.55657
Sterimol/B4: 5.15214	Sterimol/L: 16.3273

Surface and Volume Properties
Accessible surface: 549.931	Positive charged surface: 369.836	Negative charged surface: 180.095	Volume: 305
Hydrophobic surface: 378.993	Hydrophilic surface: 170.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.