MMsINC Database Search


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MMsINC code: MMs00416093

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O=C1Nc2c(N1C1CCN(CC1)c1ncccn1)cccc2

InChI:

InChI=1/C16H17N5O/c22-16-19-13-4-1-2-5-14(13)21(16)12-6-10-20(11-7-12)15-17-8-3-9-18-15/h1-5,8-9,12H,6-7,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9733 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.27929	SlogP: 2.4975	Reactive groups: 0

Topological Properties
Globularity: 0.0689685	Sterimol/B1: 3.23466	Sterimol/B2: 3.38195	Sterimol/B3: 3.90112
Sterimol/B4: 5.54418	Sterimol/L: 16.9676

Surface and Volume Properties
Accessible surface: 526.293	Positive charged surface: 382.343	Negative charged surface: 143.95	Volume: 280
Hydrophobic surface: 427.962	Hydrophilic surface: 98.331

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.