MMsINC Database Search


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MMsINC code: MMs03336577

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=NN(Cc1ccccc1)CC

InChI:

InChI=1/C9H12N2O/c1-2-11(10-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0309 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.88594	SlogP: 2.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0891304	Sterimol/B1: 3.10706	Sterimol/B2: 3.25727	Sterimol/B3: 3.54718
Sterimol/B4: 5.04492	Sterimol/L: 11.4341

Surface and Volume Properties
Accessible surface: 366.625	Positive charged surface: 209.217	Negative charged surface: 157.408	Volume: 170.25
Hydrophobic surface: 334.603	Hydrophilic surface: 32.022

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.