MMsINC Database Search


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MMsINC code: MMs03523759

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

N1N(N(N=C1C#N)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H15N5/c1-12-3-7-14(8-4-12)20-18-16(11-17)19-21(20)15-9-5-13(2)6-10-15/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.013 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -4.27417	SlogP: 2.88672	Reactive groups: 0

Topological Properties
Globularity: 0.0798258	Sterimol/B1: 2.2285	Sterimol/B2: 3.14891	Sterimol/B3: 3.69986
Sterimol/B4: 11.835	Sterimol/L: 13.0823

Surface and Volume Properties
Accessible surface: 529.073	Positive charged surface: 302.105	Negative charged surface: 226.969	Volume: 275.25
Hydrophobic surface: 394.91	Hydrophilic surface: 134.163

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.