MMsINC Database Search


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MMsINC code: MMs02155542

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O(C)c1ccccc1NCC(O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H21N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-11(23)8-18-12-6-4-5-7-13(12)26-3/h4-7,10-11,18,23H,8-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9902 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.12697	SlogP: 1.2729	Reactive groups: 0

Topological Properties
Globularity: 0.102241	Sterimol/B1: 2.6322	Sterimol/B2: 4.36323	Sterimol/B3: 4.72369
Sterimol/B4: 6.12605	Sterimol/L: 17.8721

Surface and Volume Properties
Accessible surface: 615.939	Positive charged surface: 480.769	Negative charged surface: 135.17	Volume: 332.125
Hydrophobic surface: 490.119	Hydrophilic surface: 125.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.