MMsINC Database Search


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MMsINC code: MMs01165177

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(C)c1ccccc1NC(=O)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C18H23N5O2/c1-12-19-14-9-10-23(11-13(14)17(20-12)22(2)3)18(24)21-15-7-5-6-8-16(15)25-4/h5-8H,9-11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6929 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.61109	SlogP: 2.71619	Reactive groups: 0

Topological Properties
Globularity: 0.0967342	Sterimol/B1: 2.51142	Sterimol/B2: 4.95334	Sterimol/B3: 5.67806
Sterimol/B4: 6.01568	Sterimol/L: 16.4151

Surface and Volume Properties
Accessible surface: 612.273	Positive charged surface: 482.069	Negative charged surface: 130.204	Volume: 330
Hydrophobic surface: 555.797	Hydrophilic surface: 56.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.