MMsINC Database Search


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MMsINC code: MMs00331297

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)NCCO

InChI:

InChI=1/C10H11N3O2/c14-6-5-11-10-12-8-4-2-1-3-7(8)9(15)13-10/h1-4,14H,5-6H2,(H2,11,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.67912 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -1.83013	SlogP: -0.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0194103	Sterimol/B1: 2.6174	Sterimol/B2: 2.70495	Sterimol/B3: 3.70304
Sterimol/B4: 5.23408	Sterimol/L: 13.6212

Surface and Volume Properties
Accessible surface: 410.251	Positive charged surface: 279.285	Negative charged surface: 130.967	Volume: 189.375
Hydrophobic surface: 254.142	Hydrophilic surface: 156.109

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: no related molecules available.