MMsINC Database Search


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MMsINC code: MMs03873611

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C(=O)NC)c1ccc(cc1)C)C(=CC=C2)C

InChI:

InChI=1/C21H19N5O2/c1-12-6-8-14(9-7-12)26-17(22)15(20(27)23-3)11-16-19(26)24-18-13(2)5-4-10-25(18)21(16)28/h4-11,22H,1-3H3,(H,23,27)/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.329 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.27108	SlogP: 2.39059	Reactive groups: 0

Topological Properties
Globularity: 0.0417061	Sterimol/B1: 2.28908	Sterimol/B2: 2.49836	Sterimol/B3: 4.14164
Sterimol/B4: 12.3073	Sterimol/L: 14.8714

Surface and Volume Properties
Accessible surface: 607.714	Positive charged surface: 377.612	Negative charged surface: 230.102	Volume: 348.375
Hydrophobic surface: 474.892	Hydrophilic surface: 132.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.