MMsINC Database Search


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MMsINC code: MMs02824759

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CNCCO

InChI:

InChI=1/C11H13N3O2/c15-6-5-12-7-14-8-13-10-4-2-1-3-9(10)11(14)16/h1-4,8,12,15H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6619 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.25164	SlogP: 0.3416	Reactive groups: 0

Topological Properties
Globularity: 0.122788	Sterimol/B1: 3.27095	Sterimol/B2: 3.61368	Sterimol/B3: 4.40338
Sterimol/B4: 4.42803	Sterimol/L: 13.188

Surface and Volume Properties
Accessible surface: 436.409	Positive charged surface: 302.437	Negative charged surface: 133.972	Volume: 209.625
Hydrophobic surface: 288.26	Hydrophilic surface: 148.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.