MMsINC Database Search


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MMsINC code: MMs00472881

Type: Neutral
Formula: C₁₉H₁₈N₆O₂

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18N6O2/c1-11(2)16(25-18(27)12-7-3-4-8-13(12)23-24-25)17(26)22-19-20-14-9-5-6-10-15(14)21-19/h3-11,16H,1-2H3,(H2,20,21,22,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4446 kcal/mol

Physical Properties
Molecular Weight: 362.393 g/mol	logS: -5.50334	SlogP: 3.6807	Reactive groups: 0

Topological Properties
Globularity: 0.0843281	Sterimol/B1: 2.42467	Sterimol/B2: 3.69337	Sterimol/B3: 4.26197
Sterimol/B4: 7.87627	Sterimol/L: 17.8753

Surface and Volume Properties
Accessible surface: 605.532	Positive charged surface: 339.685	Negative charged surface: 265.847	Volume: 334.125
Hydrophobic surface: 454.79	Hydrophilic surface: 150.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.