MMsINC Database Search


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MMsINC code: MMs00758012

Type: Neutral
Formula: C₁₄H₁₇N₅O

SMILES:

O=C1NC(=NC(=C1)CCC)NC(Nc1ccccc1)=N

InChI:

InChI=1/C14H17N5O/c1-2-6-11-9-12(20)18-14(17-11)19-13(15)16-10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H4,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.6412 kcal/mol

Physical Properties
Molecular Weight: 271.324 g/mol	logS: -3.78412	SlogP: 1.79267	Reactive groups: 0

Topological Properties
Globularity: 0.0550423	Sterimol/B1: 1.97965	Sterimol/B2: 2.4474	Sterimol/B3: 3.43448
Sterimol/B4: 8.71898	Sterimol/L: 13.6224

Surface and Volume Properties
Accessible surface: 501.386	Positive charged surface: 314.38	Negative charged surface: 187.006	Volume: 262
Hydrophobic surface: 314.314	Hydrophilic surface: 187.072

Pharmacophoric Properties
Hydrogen bond donors: 4	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.