MMsINC Database Search


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MMsINC code: MMs01608303

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H17N5O/c1-12-6-5-7-14(10-12)18(25)22-17-11-13(2)23-24(17)19-20-15-8-3-4-9-16(15)21-19/h3-11H,1-2H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3848 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.62879	SlogP: 3.61774	Reactive groups: 0

Topological Properties
Globularity: 0.00511469	Sterimol/B1: 2.11292	Sterimol/B2: 2.51337	Sterimol/B3: 5.48894
Sterimol/B4: 8.04222	Sterimol/L: 16.3743

Surface and Volume Properties
Accessible surface: 599.477	Positive charged surface: 334.842	Negative charged surface: 264.635	Volume: 318.625
Hydrophobic surface: 522.964	Hydrophilic surface: 76.513

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.