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MMsINC code: MMs01851607

Type: Neutral
Formula: C₁₅H₁₆N₄O

SMILES:

O(CC)c1cc2c3ncnc(NCC=C)c3[nH]c2cc1

InChI:

InChI=1/C15H16N4O/c1-3-7-16-15-14-13(17-9-18-15)11-8-10(20-4-2)5-6-12(11)19-14/h3,5-6,8-9,19H,1,4,7H2,2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1226 kcal/mol

Physical Properties
Molecular Weight: 268.32 g/mol	logS: -3.37466	SlogP: 3.1077	Reactive groups: 0

Topological Properties
Globularity: 0.0122986	Sterimol/B1: 2.70456	Sterimol/B2: 2.76338	Sterimol/B3: 4.41151
Sterimol/B4: 5.2694	Sterimol/L: 18.3073

Surface and Volume Properties
Accessible surface: 532.058	Positive charged surface: 354.611	Negative charged surface: 171.911	Volume: 263.25
Hydrophobic surface: 340.109	Hydrophilic surface: 191.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.