MMsINC Database Search


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MMsINC code: MMs02114377

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(NC(C)=C1CCCN1C(=O)c2c(cccc2)C1=O)C(N)=N

InChI:

InChI=1/C16H17N5O3/c1-9-10(15(24)21(19-9)16(17)18)7-4-8-20-13(22)11-5-2-3-6-12(11)14(20)23/h2-3,5-6,19H,4,7-8H2,1H3,(H3,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6139 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.05473	SlogP: 0.57707	Reactive groups: 0

Topological Properties
Globularity: 0.0882395	Sterimol/B1: 2.18104	Sterimol/B2: 3.05699	Sterimol/B3: 4.70702
Sterimol/B4: 7.59316	Sterimol/L: 16.5636

Surface and Volume Properties
Accessible surface: 570.495	Positive charged surface: 337.778	Negative charged surface: 232.718	Volume: 298.375
Hydrophobic surface: 324.125	Hydrophilic surface: 246.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.