MMsINC Database Search


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MMsINC code: MMs03589264

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O=C1N(C)C(=Cn2c1c(nc2)N/C(=N\CCO)/Nc1ccccc1)C

InChI:

InChI=1/C17H20N6O2/c1-12-10-23-11-19-15(14(23)16(25)22(12)2)21-17(18-8-9-24)20-13-6-4-3-5-7-13/h3-7,10-11,24H,8-9H2,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2691 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -2.64115	SlogP: 1.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0490238	Sterimol/B1: 3.10691	Sterimol/B2: 3.37488	Sterimol/B3: 5.97909
Sterimol/B4: 6.97016	Sterimol/L: 14.0607

Surface and Volume Properties
Accessible surface: 592.15	Positive charged surface: 430.045	Negative charged surface: 162.105	Volume: 322.25
Hydrophobic surface: 477.358	Hydrophilic surface: 114.792

Pharmacophoric Properties
Hydrogen bond donors: 3	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.