MMsINC Database Search


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MMsINC code: MMs02613544

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

OC1CCN(CC1)c1nc(nc(c1)-c1ncccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.352 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -3.37841	SlogP: 2.5617	Reactive groups: 0

Topological Properties
Globularity: 0.0276804	Sterimol/B1: 2.98496	Sterimol/B2: 3.2928	Sterimol/B3: 3.98449
Sterimol/B4: 10.6315	Sterimol/L: 15.3104

Surface and Volume Properties
Accessible surface: 595.787	Positive charged surface: 421.791	Negative charged surface: 173.996	Volume: 321.875
Hydrophobic surface: 479.335	Hydrophilic surface: 116.452

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.