MMsINC Database Search


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MMsINC code: MMs02847151

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C1N(NC)Cc2c(C1)cccc2

InChI:

InChI=1/C10H12N2O/c1-11-12-7-9-5-3-2-4-8(9)6-10(12)13/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9279 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.30618	SlogP: 0.97207	Reactive groups: 0

Topological Properties
Globularity: 0.0423862	Sterimol/B1: 2.41311	Sterimol/B2: 3.0119	Sterimol/B3: 3.90421
Sterimol/B4: 4.27915	Sterimol/L: 12.2426

Surface and Volume Properties
Accessible surface: 369.134	Positive charged surface: 257.451	Negative charged surface: 111.682	Volume: 178.375
Hydrophobic surface: 302.067	Hydrophilic surface: 67.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.