MMsINC Database Search


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MMsINC code: MMs02753027

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(NN1CCCCC1)c1ccncc1

InChI:

InChI=1/C11H15N3O/c15-11(10-4-6-12-7-5-10)13-14-8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3543 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -0.79989	SlogP: 1.2123	Reactive groups: 0

Topological Properties
Globularity: 0.0954067	Sterimol/B1: 2.53718	Sterimol/B2: 3.47403	Sterimol/B3: 3.73782
Sterimol/B4: 5.16356	Sterimol/L: 13.6899

Surface and Volume Properties
Accessible surface: 424.24	Positive charged surface: 325.939	Negative charged surface: 98.3003	Volume: 206.375
Hydrophobic surface: 371.471	Hydrophilic surface: 52.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.