MMsINC Database Search


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MMsINC code: MMs02070228

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)C(C)C)N1c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19N5O2/c1-8(2)15-19-12(14(18)23)13-16(21-15)22(17(24)20-13)11-6-5-9(3)10(4)7-11/h5-8H,1-4H3,(H2,18,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.169 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.28725	SlogP: 2.99934	Reactive groups: 0

Topological Properties
Globularity: 0.0340125	Sterimol/B1: 3.11428	Sterimol/B2: 3.61771	Sterimol/B3: 3.62992
Sterimol/B4: 7.3129	Sterimol/L: 14.9233

Surface and Volume Properties
Accessible surface: 566.741	Positive charged surface: 362.542	Negative charged surface: 204.199	Volume: 308.75
Hydrophobic surface: 345.966	Hydrophilic surface: 220.775

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.