MMsINC Database Search


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MMsINC code: MMs01939727

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCCC(=O)Nc1cccnc1

InChI:

InChI=1/C16H15N5O2/c22-15(18-12-5-3-9-17-11-12)8-4-10-21-16(23)13-6-1-2-7-14(13)19-20-21/h1-3,5-7,9,11H,4,8,10H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.505 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -2.5767	SlogP: 2.955	Reactive groups: 0

Topological Properties
Globularity: 0.054867	Sterimol/B1: 2.7384	Sterimol/B2: 3.28802	Sterimol/B3: 5.08723
Sterimol/B4: 5.12695	Sterimol/L: 18.3272

Surface and Volume Properties
Accessible surface: 559.881	Positive charged surface: 353.335	Negative charged surface: 206.546	Volume: 285.75
Hydrophobic surface: 468.804	Hydrophilic surface: 91.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.