MMsINC Database Search


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MMsINC code: MMs00598497

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O=C(N)c1ccccc1NC(=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O4/c16-15(20)12-3-1-2-4-13(12)17-14(19)9-10-5-7-11(8-6-10)18(21)22/h1-8H,9H2,(H2,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7322 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -4.45869	SlogP: 1.87487	Reactive groups: 0

Topological Properties
Globularity: 0.0555305	Sterimol/B1: 2.92242	Sterimol/B2: 3.2481	Sterimol/B3: 4.10032
Sterimol/B4: 6.35012	Sterimol/L: 15.8956

Surface and Volume Properties
Accessible surface: 524.132	Positive charged surface: 270.811	Negative charged surface: 253.321	Volume: 264.75
Hydrophobic surface: 320.31	Hydrophilic surface: 203.822

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