MMsINC Database Search


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MMsINC code: MMs00193270

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O(C)c1cc2c(nc(nc2C)Nc2nc(cc(n2)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H19N5O/c1-13-11-19(15-7-5-4-6-8-15)25-20(22-13)26-21-23-14(2)17-12-16(27-3)9-10-18(17)24-21/h4-12H,1-3H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7341 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -6.93342	SlogP: 4.45584	Reactive groups: 0

Topological Properties
Globularity: 0.00452673	Sterimol/B1: 2.1683	Sterimol/B2: 2.5118	Sterimol/B3: 2.51204
Sterimol/B4: 9.01815	Sterimol/L: 20.02

Surface and Volume Properties
Accessible surface: 626.545	Positive charged surface: 399.795	Negative charged surface: 215.566	Volume: 348.125
Hydrophobic surface: 530.398	Hydrophilic surface: 96.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.