MMsINC Database Search


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MMsINC code: MMs03545092

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

OC(CNC=1NCCN=1)c1ccccc1

InChI:

InChI=1/C11H15N3O/c15-10(9-4-2-1-3-5-9)8-14-11-12-6-7-13-11/h1-5,10,15H,6-8H2,(H2,12,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.84 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.4133	SlogP: 0.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0970345	Sterimol/B1: 2.72736	Sterimol/B2: 3.58386	Sterimol/B3: 3.65574
Sterimol/B4: 4.70149	Sterimol/L: 14.1387

Surface and Volume Properties
Accessible surface: 442.684	Positive charged surface: 318.451	Negative charged surface: 124.233	Volume: 208.25
Hydrophobic surface: 316.579	Hydrophilic surface: 126.105

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.