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MMsINC code: MMs00265753

Type: Neutral
Formula: C₈H₁₁N₃O

SMILES:

O=C(NCCN)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9058 kcal/mol

Physical Properties
Molecular Weight: 165.196 g/mol	logS: 0.03577	SlogP: -0.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0171893	Sterimol/B1: 2.31234	Sterimol/B2: 2.46271	Sterimol/B3: 2.68792
Sterimol/B4: 5.25364	Sterimol/L: 12.9261

Surface and Volume Properties
Accessible surface: 372.211	Positive charged surface: 282.449	Negative charged surface: 89.7623	Volume: 165.875
Hydrophobic surface: 245.476	Hydrophilic surface: 126.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00265754
ASINEX-ZINC02224518