MMsINC Database Search


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MMsINC code: MMs00283758

Type: Neutral
Formula: C₁₅H₁₈N₄O₂+2

SMILES:

O=C(N)c1ccc[n+](c1)CCC[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C15H16N4O2/c16-14(20)12-4-1-6-18(10-12)8-3-9-19-7-2-5-13(11-19)15(17)21/h1-2,4-7,10-11H,3,8-9H2,(H2-2,16,17,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8246 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -1.10819	SlogP: 0.0825	Reactive groups: 0

Topological Properties
Globularity: 0.0731517	Sterimol/B1: 2.16352	Sterimol/B2: 2.75483	Sterimol/B3: 4.77028
Sterimol/B4: 6.05102	Sterimol/L: 15.4772

Surface and Volume Properties
Accessible surface: 530.217	Positive charged surface: 375.697	Negative charged surface: 154.52	Volume: 277.75
Hydrophobic surface: 266.982	Hydrophilic surface: 263.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.