MMsINC Database Search


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MMsINC code: MMs02820189

Type: Neutral
Formula: C₁₄H₁₅N₆+

SMILES:

[n+]1(ccc(cc1)C=C)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H15N6/c1-2-11-3-5-19(6-4-11)7-8-20-10-18-12-13(15)16-9-17-14(12)20/h2-6,9-10H,1,7-8H2,(H2,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8827 kcal/mol

Physical Properties
Molecular Weight: 267.316 g/mol	logS: -2.9006	SlogP: 1.572	Reactive groups: 0

Topological Properties
Globularity: 0.0157184	Sterimol/B1: 2.58234	Sterimol/B2: 2.96899	Sterimol/B3: 4.05106
Sterimol/B4: 5.1045	Sterimol/L: 17.7319

Surface and Volume Properties
Accessible surface: 512.612	Positive charged surface: 377.672	Negative charged surface: 134.94	Volume: 258
Hydrophobic surface: 284.26	Hydrophilic surface: 228.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.