MMsINC Database Search


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MMsINC code: MMs02274221

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

O(C)c1ccc(cc1)-c1nc(N)c2nc[nH]c2n1

InChI:

InChI=1/C12H11N5O/c1-18-8-4-2-7(3-5-8)11-16-10(13)9-12(17-11)15-6-14-9/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)=56.4179 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -4.24012	SlogP: 1.6107	Reactive groups: 0

Topological Properties
Globularity: 0.00411102	Sterimol/B1: 2.37431	Sterimol/B2: 2.37481	Sterimol/B3: 3.78474
Sterimol/B4: 5.26833	Sterimol/L: 15.2905

Surface and Volume Properties
Accessible surface: 457.514	Positive charged surface: 340.469	Negative charged surface: 111.081	Volume: 222.875
Hydrophobic surface: 298.41	Hydrophilic surface: 159.104

Pharmacophoric Properties
Hydrogen bond donors: 4	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.