MMsINC Database Search


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MMsINC code: MMs03924246

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1ccc(cc1)\C=N/N=C/c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8046 kcal/mol

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

Topological Properties
Globularity: 0.00410143	Sterimol/B1: 2.23778	Sterimol/B2: 2.39049	Sterimol/B3: 3.85543
Sterimol/B4: 4.73	Sterimol/L: 13.8871

Surface and Volume Properties
Accessible surface: 413.366	Positive charged surface: 308.255	Negative charged surface: 105.111	Volume: 207.125
Hydrophobic surface: 319.543	Hydrophilic surface: 93.823

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.