MMsINC Database Search


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MMsINC code: MMs03255725

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1c2ncnc(N)c2nc1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4465 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -4.66366	SlogP: 1.91052	Reactive groups: 0

Topological Properties
Globularity: 0.00433057	Sterimol/B1: 2.10237	Sterimol/B2: 2.5121	Sterimol/B3: 3.87781
Sterimol/B4: 4.0144	Sterimol/L: 14.3897

Surface and Volume Properties
Accessible surface: 437.479	Positive charged surface: 295.879	Negative charged surface: 141.599	Volume: 213
Hydrophobic surface: 269.046	Hydrophilic surface: 168.433

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.