MMsINC Database Search


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MMsINC code: MMs01680248

Type: Neutral
Formula: C₁₆H₁₁N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1n[nH]cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11N5O2/c22-21(23)11-5-3-4-10(8-11)15-12(9-17-20-15)16-18-13-6-1-2-7-14(13)19-16/h1-9H,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4842 kcal/mol

Physical Properties
Molecular Weight: 305.297 g/mol	logS: -6.11169	SlogP: 3.5282	Reactive groups: 0

Topological Properties
Globularity: 0.031841	Sterimol/B1: 2.89274	Sterimol/B2: 3.40224	Sterimol/B3: 3.54699
Sterimol/B4: 7.43574	Sterimol/L: 15.0074

Surface and Volume Properties
Accessible surface: 508.319	Positive charged surface: 240.891	Negative charged surface: 267.428	Volume: 269
Hydrophobic surface: 314.444	Hydrophilic surface: 193.875

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.