MMsINC Database Search


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MMsINC code: MMs03169002

Type: Neutral
Formula: C₁₁H₈N₆O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C11H8N6O2/c12-9-8-11(14-5-13-9)16-10(15-8)6-2-1-3-7(4-6)17(18)19/h1-5H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2032 kcal/mol

Physical Properties
Molecular Weight: 256.225 g/mol	logS: -4.97997	SlogP: 1.5103	Reactive groups: 0

Topological Properties
Globularity: 4.17388e-07	Sterimol/B1: 2.09721	Sterimol/B2: 2.09861	Sterimol/B3: 2.4211
Sterimol/B4: 6.54576	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 442.172	Positive charged surface: 252.358	Negative charged surface: 189.814	Volume: 215
Hydrophobic surface: 189.598	Hydrophilic surface: 252.574

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.