MMsINC Database Search


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MMsINC code: MMs02390065

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1cc(ccc1)\C=N\N=C/c1cccnc1

InChI:

InChI=1/C12H10N4/c1-3-11(7-13-5-1)9-15-16-10-12-4-2-6-14-8-12/h1-10H/b15-9-,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5074 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -0.97662	SlogP: 1.9296	Reactive groups: 0

Topological Properties
Globularity: 0.00152182	Sterimol/B1: 2.22541	Sterimol/B2: 2.28289	Sterimol/B3: 4.19529
Sterimol/B4: 4.55489	Sterimol/L: 13.2975

Surface and Volume Properties
Accessible surface: 416.906	Positive charged surface: 305.396	Negative charged surface: 111.509	Volume: 208.375
Hydrophobic surface: 322.602	Hydrophilic surface: 94.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.