MMsINC Database Search


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MMsINC code: MMs01970039

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

o1c2c(ncnc2NCCOCCO)c2c1nc(cc2C)C

InChI:

InChI=1/C15H18N4O3/c1-9-7-10(2)19-15-11(9)12-13(22-15)14(18-8-17-12)16-3-5-21-6-4-20/h7-8,20H,3-6H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4802 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -3.89004	SlogP: 1.80864	Reactive groups: 0

Topological Properties
Globularity: 0.0465668	Sterimol/B1: 3.41063	Sterimol/B2: 4.14419	Sterimol/B3: 4.2867
Sterimol/B4: 6.96141	Sterimol/L: 15.3493

Surface and Volume Properties
Accessible surface: 580.556	Positive charged surface: 452.761	Negative charged surface: 122.256	Volume: 284.75
Hydrophobic surface: 401.41	Hydrophilic surface: 179.146

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.