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MMsINC code: MMs02197785

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C1N(CCC1)Cc1[nH]c2c(n1)cncc2

InChI:

InChI=1/C11H12N4O/c16-11-2-1-5-15(11)7-10-13-8-3-4-12-6-9(8)14-10/h3-4,6H,1-2,5,7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9276 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -0.65093	SlogP: 1.3467	Reactive groups: 0

Topological Properties
Globularity: 0.133737	Sterimol/B1: 3.06877	Sterimol/B2: 3.11046	Sterimol/B3: 4.49986
Sterimol/B4: 5.22083	Sterimol/L: 12.875

Surface and Volume Properties
Accessible surface: 423.233	Positive charged surface: 319.643	Negative charged surface: 103.59	Volume: 205.75
Hydrophobic surface: 325.319	Hydrophilic surface: 97.914

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

MMs02197786
NANOSIN-ZINC01513405