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MMsINC code: MMs00497197

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(Nc1[nH]c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C11H13N3O/c1-6-4-9-10(5-7(6)2)14-11(13-9)12-8(3)15/h4-5H,1-3H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6188 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -3.56361	SlogP: 2.13814	Reactive groups: 0

Topological Properties
Globularity: 0.0133543	Sterimol/B1: 2.38025	Sterimol/B2: 2.41593	Sterimol/B3: 2.51194
Sterimol/B4: 5.66023	Sterimol/L: 13.7395

Surface and Volume Properties
Accessible surface: 418.103	Positive charged surface: 256.127	Negative charged surface: 161.976	Volume: 200.375
Hydrophobic surface: 310.151	Hydrophilic surface: 107.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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.