MMsINC Database Search


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MMsINC code: MMs01030261

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)C(C(=O)NCc1ncccc1)C)C

InChI:

InChI=1/C20H19N5O2/c1-13(19(26)22-11-14-7-5-6-10-21-14)25-17-9-4-3-8-15(17)16-12-23-24(2)20(27)18(16)25/h3-10,12-13H,11H2,1-2H3,(H,22,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0509 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.28595	SlogP: 2.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0670869	Sterimol/B1: 2.23406	Sterimol/B2: 5.63803	Sterimol/B3: 5.81367
Sterimol/B4: 6.63883	Sterimol/L: 16.7332

Surface and Volume Properties
Accessible surface: 621.041	Positive charged surface: 409.633	Negative charged surface: 205.721	Volume: 342.5
Hydrophobic surface: 478.224	Hydrophilic surface: 142.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.