MMsINC Database Search


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MMsINC code: MMs01864747

Type: Neutral
Formula: C₁₇H₂₀N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CNc1ccc(cc1)C)C

InChI:

InChI=1/C17H20N6O3/c1-10-4-6-11(7-5-10)19-8-13-20-15-14(23(13)9-12(18)24)16(25)22(3)17(26)21(15)2/h4-7,19H,8-9H2,1-3H3,(H2,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7988 kcal/mol

Physical Properties
Molecular Weight: 356.386 g/mol	logS: -2.83699	SlogP: 1.46352	Reactive groups: 0

Topological Properties
Globularity: 0.0583911	Sterimol/B1: 3.57425	Sterimol/B2: 3.6854	Sterimol/B3: 4.81597
Sterimol/B4: 6.26288	Sterimol/L: 17.8242

Surface and Volume Properties
Accessible surface: 609.984	Positive charged surface: 431.425	Negative charged surface: 178.559	Volume: 328.25
Hydrophobic surface: 421.09	Hydrophilic surface: 188.894

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.