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MMsINC code: MMs03431821

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C1NC(C)=C(C=C1CN)c1ccncc1

InChI:

InChI=1/C12H13N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,7,13H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5147 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -1.2168	SlogP: 0.8275	Reactive groups: 0

Topological Properties
Globularity: 0.105924	Sterimol/B1: 2.27892	Sterimol/B2: 2.55287	Sterimol/B3: 3.76027
Sterimol/B4: 6.4947	Sterimol/L: 12.0932

Surface and Volume Properties
Accessible surface: 425.395	Positive charged surface: 302.721	Negative charged surface: 122.675	Volume: 212.5
Hydrophobic surface: 275.498	Hydrophilic surface: 149.897

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03431822
PUBCHEM-ZINC05891328