MMsINC Database Search


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MMsINC code: MMs00105059

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc2n(c1)-c1c(N2CCC)cccc1

InChI:

InChI=1/C18H16N4O2/c1-2-11-20-16-5-3-4-6-17(16)21-12-15(19-18(20)21)13-7-9-14(10-8-13)22(23)24/h3-10,12H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.76 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -6.12887	SlogP: 4.309	Reactive groups: 0

Topological Properties
Globularity: 0.0177251	Sterimol/B1: 2.08608	Sterimol/B2: 2.43576	Sterimol/B3: 3.1359
Sterimol/B4: 9.69088	Sterimol/L: 16.7256

Surface and Volume Properties
Accessible surface: 564.477	Positive charged surface: 295.656	Negative charged surface: 268.821	Volume: 302.875
Hydrophobic surface: 420.328	Hydrophilic surface: 144.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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.