MMsINC Database Search


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MMsINC code: MMs03005631

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

n1n(C)c(N)cc1-c1ccc(N)cc1

InChI:

InChI=1/C10H12N4/c1-14-10(12)6-9(13-14)7-2-4-8(11)5-3-7/h2-6H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4042 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -1.86313	SlogP: 1.6107	Reactive groups: 0

Topological Properties
Globularity: 0.00547028	Sterimol/B1: 2.09941	Sterimol/B2: 2.4205	Sterimol/B3: 2.51326
Sterimol/B4: 5.31059	Sterimol/L: 13.2014

Surface and Volume Properties
Accessible surface: 405.393	Positive charged surface: 275.497	Negative charged surface: 129.897	Volume: 187.875
Hydrophobic surface: 264.92	Hydrophilic surface: 140.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.