MMsINC Database Search


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MMsINC code: MMs03723048

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O(C)c1cc(ccc1O)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N4O4/c1-21-15(13-4-3-5-14(9-13)22(24)25)11-20-18(21)19-10-12-6-7-16(23)17(8-12)26-2/h3-9,11,23H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8967 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.92305	SlogP: 3.9472	Reactive groups: 0

Topological Properties
Globularity: 0.080239	Sterimol/B1: 3.80515	Sterimol/B2: 4.45209	Sterimol/B3: 4.70161
Sterimol/B4: 5.53885	Sterimol/L: 18.1339

Surface and Volume Properties
Accessible surface: 611.67	Positive charged surface: 390.426	Negative charged surface: 221.243	Volume: 326.125
Hydrophobic surface: 433.637	Hydrophilic surface: 178.033

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.