MMsINC Database Search


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MMsINC code: MMs00089079

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1NCCCC1C(=O)Nc1ccncc1

InChI:

InChI=1/C11H13N3O2/c15-10-9(2-1-5-13-10)11(16)14-8-3-6-12-7-4-8/h3-4,6-7,9H,1-2,5H2,(H,13,15)(H,12,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4425 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -0.81026	SlogP: 0.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0904093	Sterimol/B1: 2.46932	Sterimol/B2: 3.08345	Sterimol/B3: 3.84675
Sterimol/B4: 4.94393	Sterimol/L: 13.5102

Surface and Volume Properties
Accessible surface: 420.13	Positive charged surface: 320.171	Negative charged surface: 99.9585	Volume: 204.375
Hydrophobic surface: 310.248	Hydrophilic surface: 109.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.