MMsINC Database Search


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MMsINC code: MMs01882685

Type: Neutral
Formula: C₁₂H₁₀N₆O₂

SMILES:

O=[N+]([O-])c1cc(Nc2ncnc3n(ncc23)C)ccc1

InChI:

InChI=1/C12H10N6O2/c1-17-12-10(6-15-17)11(13-7-14-12)16-8-3-2-4-9(5-8)18(19)20/h2-7H,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2005 kcal/mol

Physical Properties
Molecular Weight: 270.252 g/mol	logS: -3.95078	SlogP: 2.3743	Reactive groups: 0

Topological Properties
Globularity: 0.0260921	Sterimol/B1: 2.81285	Sterimol/B2: 2.8651	Sterimol/B3: 4.27484
Sterimol/B4: 4.79617	Sterimol/L: 14.6081

Surface and Volume Properties
Accessible surface: 470.16	Positive charged surface: 291.827	Negative charged surface: 172.392	Volume: 233.125
Hydrophobic surface: 307.972	Hydrophilic surface: 162.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.