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MMsINC code: MMs00573626

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(NCCN)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C11H13N3O/c12-5-6-13-11(15)10-7-8-3-1-2-4-9(8)14-10/h1-4,7,14H,5-6,12H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8837 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -1.66519	SlogP: 0.8564	Reactive groups: 0

Topological Properties
Globularity: 0.00963433	Sterimol/B1: 2.27609	Sterimol/B2: 2.48029	Sterimol/B3: 4.0237
Sterimol/B4: 4.19595	Sterimol/L: 15.1701

Surface and Volume Properties
Accessible surface: 434.704	Positive charged surface: 274.64	Negative charged surface: 154.5	Volume: 200.625
Hydrophobic surface: 296.797	Hydrophilic surface: 137.907

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

MMs00573627
CHEMBLOCK-ZINC04722173