MMsINC Database Search


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MMsINC code: MMs03242361

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(NCCc1ccncc1)N

InChI:

InChI=1/C8H11N3O/c9-8(12)11-6-3-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H3,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.00782 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: -0.28155	SlogP: 0.29237	Reactive groups: 0

Topological Properties
Globularity: 0.077071	Sterimol/B1: 2.43098	Sterimol/B2: 2.86332	Sterimol/B3: 3.7039
Sterimol/B4: 4.81362	Sterimol/L: 12.5518

Surface and Volume Properties
Accessible surface: 374.634	Positive charged surface: 279.896	Negative charged surface: 94.7381	Volume: 161.125
Hydrophobic surface: 223.795	Hydrophilic surface: 150.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.