MMsINC Database Search


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MMsINC code: MMs01084985

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

O=C1N(C=Nc2c1n(c1c2cccc1)C)C

InChI:

InChI=1/C12H11N3O/c1-14-7-13-10-8-5-3-4-6-9(8)15(2)11(10)12(14)16/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5613 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.31857	SlogP: 2.2829	Reactive groups: 0

Topological Properties
Globularity: 0.0139784	Sterimol/B1: 2.37523	Sterimol/B2: 2.51293	Sterimol/B3: 4.23296
Sterimol/B4: 4.82746	Sterimol/L: 12.7893

Surface and Volume Properties
Accessible surface: 403.768	Positive charged surface: 282.862	Negative charged surface: 115.206	Volume: 204.375
Hydrophobic surface: 330.431	Hydrophilic surface: 73.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.