MMsINC Database Search


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MMsINC code: MMs01030673

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

o1cccc1CNC(=O)CCc1nc2cccnc2n1CCOC

InChI:

InChI=1/C17H20N4O3/c1-23-11-9-21-15(20-14-5-2-8-18-17(14)21)6-7-16(22)19-12-13-4-3-10-24-13/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1245 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.26096	SlogP: 2.45247	Reactive groups: 0

Topological Properties
Globularity: 0.0619987	Sterimol/B1: 2.40604	Sterimol/B2: 3.81941	Sterimol/B3: 3.95533
Sterimol/B4: 10.132	Sterimol/L: 17.3949

Surface and Volume Properties
Accessible surface: 620.877	Positive charged surface: 436.649	Negative charged surface: 184.228	Volume: 315.5
Hydrophobic surface: 512.882	Hydrophilic surface: 107.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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.