MMsINC Database Search


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MMsINC code: MMs01634983

Type: Neutral
Formula: C₁₅H₁₁N₃O₃

SMILES:

O=C(Cc1cc([N+](=O)[O-])ccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N3O3/c19-14(9-10-4-3-5-11(8-10)18(20)21)15-16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2809 kcal/mol

Physical Properties
Molecular Weight: 281.271 g/mol	logS: -4.56091	SlogP: 2.89647	Reactive groups: 0

Topological Properties
Globularity: 0.0686444	Sterimol/B1: 3.30117	Sterimol/B2: 4.31537	Sterimol/B3: 4.32454
Sterimol/B4: 4.36126	Sterimol/L: 16.615

Surface and Volume Properties
Accessible surface: 507.447	Positive charged surface: 250.867	Negative charged surface: 256.58	Volume: 252.125
Hydrophobic surface: 354.753	Hydrophilic surface: 152.694

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

MMs01634984
ENAMINE-ZINC05696192