MMsINC Database Search


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MMsINC code: MMs00524200

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O(C)c1cc(ccc1)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C16H15N5O/c1-22-11-6-4-5-10(9-11)14-19-15(17)20-16-18-12-7-2-3-8-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8092 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -4.39225	SlogP: 2.4275	Reactive groups: 0

Topological Properties
Globularity: 0.119639	Sterimol/B1: 3.59948	Sterimol/B2: 3.69105	Sterimol/B3: 5.60795
Sterimol/B4: 6.78806	Sterimol/L: 12.8136

Surface and Volume Properties
Accessible surface: 514.605	Positive charged surface: 336.175	Negative charged surface: 178.429	Volume: 276.5
Hydrophobic surface: 356.361	Hydrophilic surface: 158.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.