MMsINC Database Search


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MMsINC code: MMs02360667

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C1N=C(N)C=CN1CCCCc1ccccc1

InChI:

InChI=1/C14H17N3O/c15-13-9-11-17(14(18)16-13)10-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,9,11H,4-5,8,10H2,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0616 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -3.05418	SlogP: 2.31577	Reactive groups: 0

Topological Properties
Globularity: 0.0329531	Sterimol/B1: 2.85531	Sterimol/B2: 3.33477	Sterimol/B3: 3.61536
Sterimol/B4: 4.09376	Sterimol/L: 17.1266

Surface and Volume Properties
Accessible surface: 497.835	Positive charged surface: 309.992	Negative charged surface: 187.843	Volume: 248.25
Hydrophobic surface: 365.524	Hydrophilic surface: 132.311

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.