MMsINC Database Search


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MMsINC code: MMs02997028

Type: Neutral
Formula: C₁₉H₁₇N₃O₅

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H17N3O5/c1-27-19(24)16(9-13-11-20-15-7-3-2-6-14(13)15)21-10-12-5-4-8-17(18(12)23)22(25)26/h2-8,10-11,16,20,23H,9H2,1H3/b21-10+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.699 kcal/mol

Physical Properties
Molecular Weight: 367.361 g/mol	logS: -4.44148	SlogP: 2.98487	Reactive groups: 0

Topological Properties
Globularity: 0.199888	Sterimol/B1: 2.46087	Sterimol/B2: 4.00881	Sterimol/B3: 4.65581
Sterimol/B4: 9.23638	Sterimol/L: 14.2648

Surface and Volume Properties
Accessible surface: 586.891	Positive charged surface: 348.951	Negative charged surface: 235.158	Volume: 334.25
Hydrophobic surface: 412.99	Hydrophilic surface: 173.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.