MMsINC Database Search


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MMsINC code: MMs02307932

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

Oc1ccc(NC(=O)CN)cc1

InChI:

InChI=1/C8H10N2O2/c9-5-8(12)10-6-1-3-7(11)4-2-6/h1-4,11H,5,9H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7085 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.91638	SlogP: 0.2894	Reactive groups: 0

Topological Properties
Globularity: 0.0205252	Sterimol/B1: 2.4578	Sterimol/B2: 2.71689	Sterimol/B3: 2.90908
Sterimol/B4: 4.82778	Sterimol/L: 12.6664

Surface and Volume Properties
Accessible surface: 366.153	Positive charged surface: 244.302	Negative charged surface: 121.851	Volume: 156.625
Hydrophobic surface: 203.69	Hydrophilic surface: 162.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02307933
NCID-ZINC01671837