MMsINC Database Search


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MMsINC code: MMs03427077

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

O1c2c(OC1(C)C)cc(cc2OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C15H18N4O3/c1-15(2)21-11-6-8(5-10(20-3)12(11)22-15)4-9-7-18-14(17)19-13(9)16/h5-7H,4H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4151 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -3.45579	SlogP: 1.74767	Reactive groups: 0

Topological Properties
Globularity: 0.121147	Sterimol/B1: 3.2935	Sterimol/B2: 3.63372	Sterimol/B3: 4.57351
Sterimol/B4: 6.56633	Sterimol/L: 14.608

Surface and Volume Properties
Accessible surface: 537.5	Positive charged surface: 397.628	Negative charged surface: 139.872	Volume: 279.625
Hydrophobic surface: 305.624	Hydrophilic surface: 231.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.