MMsINC Database Search


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MMsINC code: MMs02367999

Type: Neutral
Formula: C₁₅H₁₅N₇O

SMILES:

O=C(C)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1

InChI:

InChI=1/C15H15N7O/c1-8(23)9-2-4-10(5-3-9)18-6-11-7-19-14-12(20-11)13(16)21-15(17)22-14/h2-5,7,18H,6H2,1H3,(H4,16,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1812 kcal/mol

Physical Properties
Molecular Weight: 309.333 g/mol	logS: -3.20831	SlogP: 1.6653	Reactive groups: 0

Topological Properties
Globularity: 0.0500399	Sterimol/B1: 2.26169	Sterimol/B2: 4.46962	Sterimol/B3: 4.51618
Sterimol/B4: 4.81087	Sterimol/L: 19.0215

Surface and Volume Properties
Accessible surface: 561.279	Positive charged surface: 378.303	Negative charged surface: 182.976	Volume: 282.875
Hydrophobic surface: 272.199	Hydrophilic surface: 289.08

Pharmacophoric Properties
Hydrogen bond donors: 3	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.