MMsINC Database Search


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MMsINC code: MMs00769572

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1NC(=NC(C)=C1C)N/C(=N/C(=O)c1ccccc1)/Nc1ccccc1

InChI:

InChI=1/C20H19N5O2/c1-13-14(2)21-19(23-17(13)26)25-20(22-16-11-7-4-8-12-16)24-18(27)15-9-5-3-6-10-15/h3-12H,1-2H3,(H3,21,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3865 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.1333	SlogP: 2.6642	Reactive groups: 0

Topological Properties
Globularity: 0.0147609	Sterimol/B1: 2.53818	Sterimol/B2: 2.66889	Sterimol/B3: 4.07082
Sterimol/B4: 8.17802	Sterimol/L: 17.0068

Surface and Volume Properties
Accessible surface: 608.943	Positive charged surface: 348.137	Negative charged surface: 260.806	Volume: 341.125
Hydrophobic surface: 475.314	Hydrophilic surface: 133.629

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.