MMsINC Database Search


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MMsINC code: MMs00704122

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1Nc2n(ncn2)C(C1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H17N5O2/c1-9(2)10-3-5-11(6-4-10)18-14(22)12-7-13(21)19-15-16-8-17-20(12)15/h3-6,8-9,12H,7H2,1-2H3,(H,18,22)(H,16,17,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9998 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -4.21277	SlogP: 2.019	Reactive groups: 0

Topological Properties
Globularity: 0.0537572	Sterimol/B1: 2.94834	Sterimol/B2: 3.24385	Sterimol/B3: 4.07394
Sterimol/B4: 6.47962	Sterimol/L: 16.0895

Surface and Volume Properties
Accessible surface: 536.613	Positive charged surface: 353.498	Negative charged surface: 183.115	Volume: 277.75
Hydrophobic surface: 306.967	Hydrophilic surface: 229.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.