MMsINC Database Search


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MMsINC code: MMs01110874

Type: Neutral
Formula: C₁₂H₁₈N₄O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CNN(CC)CC

InChI:

InChI=1/C12H18N4O3/c1-3-15(4-2)13-9-12(17)14-10-5-7-11(8-6-10)16(18)19/h5-8,13H,3-4,9H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1153 kcal/mol

Physical Properties
Molecular Weight: 266.301 g/mol	logS: -2.38986	SlogP: 1.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0672239	Sterimol/B1: 2.40924	Sterimol/B2: 2.54567	Sterimol/B3: 4.23632
Sterimol/B4: 6.96955	Sterimol/L: 16.0409

Surface and Volume Properties
Accessible surface: 517.937	Positive charged surface: 311.439	Negative charged surface: 206.498	Volume: 253.375
Hydrophobic surface: 341.294	Hydrophilic surface: 176.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.