MMsINC Database Search


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MMsINC code: MMs03654818

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

n1cc(NC(C(C#N)C#N)=C)ccc1

InChI:

InChI=1/C10H8N4/c1-8(9(5-11)6-12)14-10-3-2-4-13-7-10/h2-4,7,9,14H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1794 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -0.9962	SlogP: 1.67057	Reactive groups: 1

Topological Properties
Globularity: 0.112203	Sterimol/B1: 2.097	Sterimol/B2: 2.28869	Sterimol/B3: 5.35356
Sterimol/B4: 5.42171	Sterimol/L: 11.8265

Surface and Volume Properties
Accessible surface: 393.292	Positive charged surface: 223.193	Negative charged surface: 170.099	Volume: 181.75
Hydrophobic surface: 196.402	Hydrophilic surface: 196.89

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.