MMsINC Database Search


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MMsINC code: MMs01701687

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1ccccc1NC(C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C16H17N3O4/c1-11(17-14-5-3-4-6-15(14)23-2)16(20)18-12-7-9-13(10-8-12)19(21)22/h3-11,17H,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.066 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.34559	SlogP: 3.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0388527	Sterimol/B1: 2.24622	Sterimol/B2: 2.39413	Sterimol/B3: 4.42868
Sterimol/B4: 7.2395	Sterimol/L: 17.7825

Surface and Volume Properties
Accessible surface: 559.244	Positive charged surface: 323.093	Negative charged surface: 236.15	Volume: 291.5
Hydrophobic surface: 407.166	Hydrophilic surface: 152.078

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