MMsINC Database Search


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MMsINC code: MMs01742114

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(N)c(cc3nc12)C

InChI:

InChI=1/C17H19N5O2/c1-9-7-12-13(8-11(9)18)20-15-14(19-12)16(23)22(17(24)21-15)10-5-3-2-4-6-10/h7-8,10H,2-6,18H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2908 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -2.94778	SlogP: 2.84082	Reactive groups: 0

Topological Properties
Globularity: 0.0357766	Sterimol/B1: 2.41909	Sterimol/B2: 3.6221	Sterimol/B3: 3.62694
Sterimol/B4: 5.85096	Sterimol/L: 17.3588

Surface and Volume Properties
Accessible surface: 549.932	Positive charged surface: 374.96	Negative charged surface: 174.972	Volume: 300.625
Hydrophobic surface: 353.28	Hydrophilic surface: 196.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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.