MMsINC Database Search


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MMsINC code: MMs03168994

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1c2ncnc(N)c2nc1Cc1ccccc1

InChI:

InChI=1/C12H11N5/c13-11-10-12(15-7-14-11)17-9(16-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5651 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.13883	SlogP: 1.52587	Reactive groups: 0

Topological Properties
Globularity: 0.116488	Sterimol/B1: 2.80331	Sterimol/B2: 3.57499	Sterimol/B3: 4.75758
Sterimol/B4: 5.00484	Sterimol/L: 13.0873

Surface and Volume Properties
Accessible surface: 445.419	Positive charged surface: 310.328	Negative charged surface: 135.091	Volume: 211.25
Hydrophobic surface: 265.641	Hydrophilic surface: 179.778

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.