MMsINC Database Search


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MMsINC code: MMs02610785

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C19H19N5O/c25-16-5-11-24(12-6-16)18-13-17(14-1-7-20-8-2-14)22-19(23-18)15-3-9-21-10-4-15/h1-4,7-10,13,16,25H,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2891 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.44081	SlogP: 2.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0294545	Sterimol/B1: 3.01458	Sterimol/B2: 3.26539	Sterimol/B3: 5.08929
Sterimol/B4: 9.24736	Sterimol/L: 15.2779

Surface and Volume Properties
Accessible surface: 576.721	Positive charged surface: 423.939	Negative charged surface: 141.71	Volume: 323
Hydrophobic surface: 459.866	Hydrophilic surface: 116.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.