MMsINC Database Search


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MMsINC code: MMs00343070

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C/1N(N=C(C)\C\1=C/Nc1cc2[nH]c(nc2cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H19N5O/c1-12-4-7-16(8-5-12)25-20(26)17(13(2)24-25)11-21-15-6-9-18-19(10-15)23-14(3)22-18/h4-11,21H,1-3H3,(H,22,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.449 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -4.93409	SlogP: 3.89824	Reactive groups: 0

Topological Properties
Globularity: 0.00405626	Sterimol/B1: 2.10556	Sterimol/B2: 2.42693	Sterimol/B3: 2.51225
Sterimol/B4: 8.52462	Sterimol/L: 20.4207

Surface and Volume Properties
Accessible surface: 632.263	Positive charged surface: 371.2	Negative charged surface: 261.064	Volume: 335.5
Hydrophobic surface: 530.738	Hydrophilic surface: 101.525

Pharmacophoric Properties
Hydrogen bond donors: 3	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.