MMsINC Database Search


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MMsINC code: MMs00597508

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C1N2CCCCNC2=Nc2c1cccc2

InChI:

InChI=1/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7377 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.47906	SlogP: 1.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0597395	Sterimol/B1: 2.63215	Sterimol/B2: 3.36635	Sterimol/B3: 3.73262
Sterimol/B4: 4.62347	Sterimol/L: 12.3542

Surface and Volume Properties
Accessible surface: 407.325	Positive charged surface: 280.085	Negative charged surface: 127.24	Volume: 206.375
Hydrophobic surface: 320.916	Hydrophilic surface: 86.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.