MMsINC Database Search


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MMsINC code: MMs00350683

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O(C)c1ccccc1Cn1c2c(nc1NCCO)N(C)C(=O)N(C)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2225 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -2.70227	SlogP: 1.2524	Reactive groups: 0

Topological Properties
Globularity: 0.115862	Sterimol/B1: 2.22578	Sterimol/B2: 2.3086	Sterimol/B3: 4.92816
Sterimol/B4: 10.4209	Sterimol/L: 14.1628

Surface and Volume Properties
Accessible surface: 586.069	Positive charged surface: 464.696	Negative charged surface: 121.374	Volume: 330.75
Hydrophobic surface: 438.969	Hydrophilic surface: 147.1

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