MMsINC Database Search


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MMsINC code: MMs00045955

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O\N=C(\C)/c1cccnc1

InChI:

InChI=1/C7H8N2O/c1-6(9-10)7-3-2-4-8-5-7/h2-5,10H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.995 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.25423	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.0165746	Sterimol/B1: 2.10262	Sterimol/B2: 2.49854	Sterimol/B3: 2.51234
Sterimol/B4: 4.75155	Sterimol/L: 10.4904

Surface and Volume Properties
Accessible surface: 316.602	Positive charged surface: 215.036	Negative charged surface: 101.566	Volume: 134.25
Hydrophobic surface: 225.571	Hydrophilic surface: 91.031

Pharmacophoric Properties
Hydrogen bond donors: 1	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.