MMsINC Database Search


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MMsINC code: MMs00138679

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O(C)c1cc2c(nc(nc2C)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C15H15N5O/c1-9-6-7-16-14(17-9)20-15-18-10(2)12-8-11(21-3)4-5-13(12)19-15/h4-8H,1-3H3,(H,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3891 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -4.53824	SlogP: 2.78884	Reactive groups: 0

Topological Properties
Globularity: 0.00820851	Sterimol/B1: 2.37636	Sterimol/B2: 2.51232	Sterimol/B3: 4.19955
Sterimol/B4: 5.91798	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 521.005	Positive charged surface: 372.357	Negative charged surface: 143.056	Volume: 269.25
Hydrophobic surface: 426.517	Hydrophilic surface: 94.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.