MMsINC Database Search


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MMsINC code: MMs01497355

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

Oc1c(\C=N\NC(=O)c2cc3nc(n(c3cc2)CC)C)c(cnc1C)CO

InChI:

InChI=1/C19H21N5O3/c1-4-24-12(3)22-16-7-13(5-6-17(16)24)19(27)23-21-9-15-14(10-25)8-20-11(2)18(15)26/h5-9,25-26H,4,10H2,1-3H3,(H,23,27)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0809 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -2.63568	SlogP: 2.56264	Reactive groups: 0

Topological Properties
Globularity: 0.0110268	Sterimol/B1: 2.03497	Sterimol/B2: 3.74909	Sterimol/B3: 4.00829
Sterimol/B4: 6.68401	Sterimol/L: 18.7799

Surface and Volume Properties
Accessible surface: 648.893	Positive charged surface: 443.742	Negative charged surface: 205.151	Volume: 349
Hydrophobic surface: 435.915	Hydrophilic surface: 212.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.