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MMsINC code: MMs03809726

Type: Neutral
Formula: C₁₂H₁₅N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)C1CC(CC=C1)CO)N

InChI:

InChI=1/C12H15N5O2/c13-12-15-10-9(11(19)16-12)14-6-17(10)8-3-1-2-7(4-8)5-18/h1,3,6-8,18H,2,4-5H2,(H3,13,15,16,19)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6913 kcal/mol

Physical Properties
Molecular Weight: 261.285 g/mol	logS: -1.71321	SlogP: 0.1678	Reactive groups: 0

Topological Properties
Globularity: 0.110845	Sterimol/B1: 2.10923	Sterimol/B2: 2.43552	Sterimol/B3: 4.69066
Sterimol/B4: 6.07991	Sterimol/L: 13.8677

Surface and Volume Properties
Accessible surface: 469.123	Positive charged surface: 338.692	Negative charged surface: 130.431	Volume: 234.625
Hydrophobic surface: 213.591	Hydrophilic surface: 255.532

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.