MMsINC Database Search


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MMsINC code: MMs02223892

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(NC)c1ccncc1

InChI:

InChI=1/C7H8N2O/c1-8-7(10)6-2-4-9-5-3-6/h2-5H,1H3,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5575 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.27287	SlogP: 0.4412	Reactive groups: 0

Topological Properties
Globularity: 0.0148576	Sterimol/B1: 2.3749	Sterimol/B2: 2.37549	Sterimol/B3: 3.74977
Sterimol/B4: 3.92054	Sterimol/L: 10.4674

Surface and Volume Properties
Accessible surface: 319.106	Positive charged surface: 244.121	Negative charged surface: 74.9842	Volume: 133
Hydrophobic surface: 251.776	Hydrophilic surface: 67.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.