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MMsINC code: MMs02257556

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NC)C(N)Cc1ccccc1

InChI:

InChI=1/C10H14N2O/c1-12-10(13)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3417 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.28384	SlogP: 0.30237	Reactive groups: 0

Topological Properties
Globularity: 0.0603587	Sterimol/B1: 2.88131	Sterimol/B2: 3.22442	Sterimol/B3: 3.34082
Sterimol/B4: 4.40158	Sterimol/L: 13.0574

Surface and Volume Properties
Accessible surface: 404.714	Positive charged surface: 281.427	Negative charged surface: 123.287	Volume: 186.75
Hydrophobic surface: 311.484	Hydrophilic surface: 93.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02257557
NCID-ZINC01605319