MMsINC Database Search


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MMsINC code: MMs03537562

Type: Neutral
Formula: C₁₆H₂₀N₄O₃+2

SMILES:

O(CC[n+]1ccc(cc1)\C=N\O)CC[n+]1ccc(cc1)\C=N\O

InChI:

InChI=1/C16H18N4O3/c21-17-13-15-1-5-19(6-2-15)9-11-23-12-10-20-7-3-16(4-8-20)14-18-22/h1-8,13-14H,9-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.073 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -0.18748	SlogP: 1.1274	Reactive groups: 0

Topological Properties
Globularity: 0.054712	Sterimol/B1: 2.45446	Sterimol/B2: 4.01045	Sterimol/B3: 4.10026
Sterimol/B4: 5.42716	Sterimol/L: 21.4617

Surface and Volume Properties
Accessible surface: 627.95	Positive charged surface: 476.866	Negative charged surface: 151.084	Volume: 310.125
Hydrophobic surface: 361.088	Hydrophilic surface: 266.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.