MMsINC Database Search


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MMsINC code: MMs00846035

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

o1cccc1-c1nc(nc2nn3c(N=C(C=C3C)C)c12)N1CCCCC1

InChI:

InChI=1/C19H20N6O/c1-12-11-13(2)25-18(20-12)15-16(14-7-6-10-26-14)21-19(22-17(15)23-25)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6703 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -5.97673	SlogP: 4.0434	Reactive groups: 0

Topological Properties
Globularity: 0.0275895	Sterimol/B1: 2.89296	Sterimol/B2: 3.3237	Sterimol/B3: 6.40668
Sterimol/B4: 6.50728	Sterimol/L: 16.5545

Surface and Volume Properties
Accessible surface: 599.913	Positive charged surface: 394.123	Negative charged surface: 199.979	Volume: 331
Hydrophobic surface: 518.499	Hydrophilic surface: 81.414

Pharmacophoric Properties
Hydrogen bond donors: 0	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.