MMsINC Database Search


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MMsINC code: MMs00171722

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

o1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccccc1C)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9528 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -6.65932	SlogP: 4.53896	Reactive groups: 0

Topological Properties
Globularity: 0.0121953	Sterimol/B1: 2.7487	Sterimol/B2: 3.24057	Sterimol/B3: 3.6265
Sterimol/B4: 7.48413	Sterimol/L: 20.3917

Surface and Volume Properties
Accessible surface: 659.365	Positive charged surface: 421.114	Negative charged surface: 238.251	Volume: 354.25
Hydrophobic surface: 539.976	Hydrophilic surface: 119.389

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.