MMsINC Database Search


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MMsINC code: MMs00832823

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1nc2ncnc(Nc3ccc(cc3)C)c2c1

InChI:

InChI=1/C12H11N5/c1-8-2-4-9(5-3-8)16-11-10-6-15-17-12(10)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)=58.8738 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.74046	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0246409	Sterimol/B1: 2.60306	Sterimol/B2: 2.75434	Sterimol/B3: 4.24795
Sterimol/B4: 4.49975	Sterimol/L: 14.0188

Surface and Volume Properties
Accessible surface: 435.7	Positive charged surface: 268.863	Negative charged surface: 160.999	Volume: 213.875
Hydrophobic surface: 258.293	Hydrophilic surface: 177.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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.