MMsINC Database Search


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MMsINC code: MMs03318070

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1ccc(N\C=N\c2ccncc2)cc1

InChI:

InChI=1/C11H10N4/c1-5-12-6-2-10(1)14-9-15-11-3-7-13-8-4-11/h1-9H,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9074 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -0.8856	SlogP: 2.2485	Reactive groups: 0

Topological Properties
Globularity: 0.0361145	Sterimol/B1: 2.29047	Sterimol/B2: 3.13923	Sterimol/B3: 3.47416
Sterimol/B4: 4.46597	Sterimol/L: 13.1448

Surface and Volume Properties
Accessible surface: 412.471	Positive charged surface: 315.079	Negative charged surface: 97.3928	Volume: 196.875
Hydrophobic surface: 334.771	Hydrophilic surface: 77.7

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.