MMsINC Database Search


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MMsINC code: MMs03086456

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1c2c(ncc1C=1NCCN=1)cccc2

InChI:

InChI=1/C11H10N4/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6386 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.22674	SlogP: 0.9796	Reactive groups: 0

Topological Properties
Globularity: 0.011747	Sterimol/B1: 2.38345	Sterimol/B2: 2.38388	Sterimol/B3: 3.97425
Sterimol/B4: 4.05328	Sterimol/L: 13.1465

Surface and Volume Properties
Accessible surface: 402.606	Positive charged surface: 291.476	Negative charged surface: 111.129	Volume: 194.125
Hydrophobic surface: 298.913	Hydrophilic surface: 103.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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.