MMsINC Database Search


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MMsINC code: MMs00829394

Type: Neutral
Formula: C₁₂H₁₁N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3[nH]cnc23)cc1

InChI:

InChI=1/C12H11N5O/c1-18-9-4-2-8(3-5-9)17-12-10-11(14-6-13-10)15-7-16-12/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)=68.7197 kcal/mol

Physical Properties
Molecular Weight: 241.254 g/mol	logS: -3.4539	SlogP: 2.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0197291	Sterimol/B1: 2.52428	Sterimol/B2: 2.9762	Sterimol/B3: 3.69991
Sterimol/B4: 4.70449	Sterimol/L: 15.4616

Surface and Volume Properties
Accessible surface: 454.728	Positive charged surface: 348.474	Negative charged surface: 106.253	Volume: 220.875
Hydrophobic surface: 314.765	Hydrophilic surface: 139.963

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.