MMsINC Database Search


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MMsINC code: MMs02842699

Type: Neutral
Formula: C₁₀H₁₆N₂O

SMILES:

O(C)c1ccc(cc1)CCNNC

InChI:

InChI=1/C10H16N2O/c1-11-12-8-7-9-3-5-10(13-2)6-4-9/h3-6,11-12H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.925 kcal/mol

Physical Properties
Molecular Weight: 180.251 g/mol	logS: -0.75295	SlogP: 0.96167	Reactive groups: 1

Topological Properties
Globularity: 0.0488548	Sterimol/B1: 2.43238	Sterimol/B2: 2.80988	Sterimol/B3: 3.74577
Sterimol/B4: 4.29534	Sterimol/L: 15.3159

Surface and Volume Properties
Accessible surface: 427.819	Positive charged surface: 338.164	Negative charged surface: 89.6544	Volume: 195.625
Hydrophobic surface: 370.505	Hydrophilic surface: 57.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.