MMsINC Database Search


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MMsINC code: MMs03264084

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

Oc1nc(nc2c1[nH]cc2Cc1cccnc1)N

InChI:

InChI=1/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.4511 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -1.36316	SlogP: 1.23147	Reactive groups: 0

Topological Properties
Globularity: 0.138491	Sterimol/B1: 2.54058	Sterimol/B2: 4.47535	Sterimol/B3: 4.70658
Sterimol/B4: 4.78784	Sterimol/L: 12.1728

Surface and Volume Properties
Accessible surface: 446.907	Positive charged surface: 314.467	Negative charged surface: 132.44	Volume: 219.625
Hydrophobic surface: 216.364	Hydrophilic surface: 230.543

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.