MMsINC Database Search


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MMsINC code: MMs01749181

Type: Neutral
Formula: C₁₂H₉N₇O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(N)=C1C#N

InChI:

InChI=1/C12H9N7O2/c13-5-9-10(7-2-1-3-8(4-7)19(20)21)18-12(15-6-16-18)17-11(9)14/h1-4,6,10H,14H2,(H,15,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0319 kcal/mol

Physical Properties
Molecular Weight: 283.251 g/mol	logS: -3.68821	SlogP: 0.990584	Reactive groups: 0

Topological Properties
Globularity: 0.212857	Sterimol/B1: 2.5633	Sterimol/B2: 5.30357	Sterimol/B3: 5.71197
Sterimol/B4: 5.95809	Sterimol/L: 12.6292

Surface and Volume Properties
Accessible surface: 466.223	Positive charged surface: 239.169	Negative charged surface: 227.054	Volume: 239.25
Hydrophobic surface: 154.228	Hydrophilic surface: 311.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.