MMsINC Database Search


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MMsINC code: MMs02394472

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1ncc2c1ncnc2Nc1ccccc1C

InChI:

InChI=1/C12H11N5/c1-8-4-2-3-5-10(8)16-11-9-6-15-17-12(9)14-7-13-11/h2-7H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1323 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.42701	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0263898	Sterimol/B1: 2.04656	Sterimol/B2: 2.31785	Sterimol/B3: 2.93115
Sterimol/B4: 6.95855	Sterimol/L: 13.097

Surface and Volume Properties
Accessible surface: 430.18	Positive charged surface: 286.828	Negative charged surface: 138.064	Volume: 211.375
Hydrophobic surface: 305.354	Hydrophilic surface: 124.826

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.