MMsINC Database Search


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MMsINC code: MMs03263323

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c2c(cccc2)c(cc1C)CN=C(N)N

InChI:

InChI=1/C12H14N4/c1-8-6-9(7-15-12(13)14)10-4-2-3-5-11(10)16-8/h2-6H,7H2,1H3,(H4,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4685 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.58091	SlogP: 1.58302	Reactive groups: 0

Topological Properties
Globularity: 0.111947	Sterimol/B1: 1.969	Sterimol/B2: 3.19386	Sterimol/B3: 3.53039
Sterimol/B4: 8.80811	Sterimol/L: 11.8524

Surface and Volume Properties
Accessible surface: 442.814	Positive charged surface: 297.347	Negative charged surface: 140.468	Volume: 215.375
Hydrophobic surface: 279.329	Hydrophilic surface: 163.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03263324
PUBCHEM-ZINC05419538