MMsINC Database Search


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MMsINC code: MMs03004718

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(Nc1ncccc1)N1CCCCC1

InChI:

InChI=1/C11H15N3O/c15-11(14-8-4-1-5-9-14)13-10-6-2-3-7-12-10/h2-3,6-7H,1,4-5,8-9H2,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9114 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.12947	SlogP: 2.0994	Reactive groups: 0

Topological Properties
Globularity: 0.0435521	Sterimol/B1: 2.59517	Sterimol/B2: 2.72897	Sterimol/B3: 3.45152
Sterimol/B4: 4.90365	Sterimol/L: 13.7655

Surface and Volume Properties
Accessible surface: 414.121	Positive charged surface: 311.365	Negative charged surface: 102.756	Volume: 204
Hydrophobic surface: 355.041	Hydrophilic surface: 59.08

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.