MMsINC Database Search


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MMsINC code: MMs00004632

Type: Neutral
Formula: C₇H₁₀N₂O

SMILES:

O(C)c1cc(N)c(N)cc1

InChI:

InChI=1/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.438 kcal/mol

Physical Properties
Molecular Weight: 138.17 g/mol	logS: -0.87702	SlogP: 0.8596	Reactive groups: 0

Topological Properties
Globularity: 0.0133021	Sterimol/B1: 2.37418	Sterimol/B2: 2.37494	Sterimol/B3: 3.70126
Sterimol/B4: 4.18185	Sterimol/L: 10.6622

Surface and Volume Properties
Accessible surface: 325.671	Positive charged surface: 242.923	Negative charged surface: 82.748	Volume: 138.625
Hydrophobic surface: 207.953	Hydrophilic surface: 117.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.