MMsINC Database Search


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MMsINC code: MMs02610762

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ccncc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7968 kcal/mol

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

Topological Properties
Globularity: 0.0290957	Sterimol/B1: 2.8303	Sterimol/B2: 3.45014	Sterimol/B3: 3.57264
Sterimol/B4: 11.1001	Sterimol/L: 15.0671

Surface and Volume Properties
Accessible surface: 586.353	Positive charged surface: 423.653	Negative charged surface: 151.628	Volume: 323
Hydrophobic surface: 467.502	Hydrophilic surface: 118.851

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.