MMsINC Database Search


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MMsINC code: MMs03586417

Type: Neutral
Formula: C₁₂H₁₁N₇

SMILES:

n12N=C(N\N=C(/C)\c3ccncc3)C=Cc1nnc2

InChI:

InChI=1/C12H11N7/c1-9(10-4-6-13-7-5-10)15-16-11-2-3-12-17-14-8-19(12)18-11/h2-8H,1H3,(H,16,18)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7216 kcal/mol

Physical Properties
Molecular Weight: 253.269 g/mol	logS: -1.77185	SlogP: 0.8753	Reactive groups: 0

Topological Properties
Globularity: 0.0317993	Sterimol/B1: 2.17746	Sterimol/B2: 2.73864	Sterimol/B3: 2.80463
Sterimol/B4: 7.19012	Sterimol/L: 14.6834

Surface and Volume Properties
Accessible surface: 470.154	Positive charged surface: 296.625	Negative charged surface: 173.528	Volume: 233.25
Hydrophobic surface: 356.774	Hydrophilic surface: 113.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.