MMsINC Database Search


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MMsINC code: MMs00858662

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(C)c1cc(OC)ccc1Nc1ncnc2n(ncc12)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N5O3/c1-26-14-6-4-13(5-7-14)25-20-16(11-23-25)19(21-12-22-20)24-17-9-8-15(27-2)10-18(17)28-3/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.079 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -5.13555	SlogP: 3.5849	Reactive groups: 0

Topological Properties
Globularity: 0.00912202	Sterimol/B1: 2.72243	Sterimol/B2: 2.7853	Sterimol/B3: 3.49233
Sterimol/B4: 7.20765	Sterimol/L: 20.2189

Surface and Volume Properties
Accessible surface: 651.209	Positive charged surface: 492.374	Negative charged surface: 153.535	Volume: 351.125
Hydrophobic surface: 555.541	Hydrophilic surface: 95.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.