MMsINC Database Search


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MMsINC code: MMs02261882

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncnc(Nc3cc(C)c(cc3)C)c12)C

InChI:

InChI=1/C16H17N5O2/c1-9-5-6-11(7-10(9)2)19-13-12-14(18-8-17-13)20(3)16(23)21(4)15(12)22/h5-8H,1-4H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7967 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.81946	SlogP: 2.47884	Reactive groups: 0

Topological Properties
Globularity: 0.026616	Sterimol/B1: 2.53342	Sterimol/B2: 3.48664	Sterimol/B3: 4.26389
Sterimol/B4: 5.80858	Sterimol/L: 15.4915

Surface and Volume Properties
Accessible surface: 540.905	Positive charged surface: 396.767	Negative charged surface: 144.139	Volume: 290.25
Hydrophobic surface: 416.122	Hydrophilic surface: 124.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.