MMsINC Database Search


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MMsINC code: MMs02236823

Type: Neutral
Formula: C₉H₁₄N₅+

SMILES:

[N+](C)(C)(C)c1ncnc2n(cnc12)C

InChI:

InChI=1/C9H14N5/c1-13-6-12-7-8(13)10-5-11-9(7)14(2,3)4/h5-6H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1791 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -1.47424	SlogP: 0.9192	Reactive groups: 0

Topological Properties
Globularity: 0.109339	Sterimol/B1: 3.57161	Sterimol/B2: 3.57695	Sterimol/B3: 3.95406
Sterimol/B4: 5.11112	Sterimol/L: 11.6413

Surface and Volume Properties
Accessible surface: 391.71	Positive charged surface: 373.501	Negative charged surface: 18.2093	Volume: 191.5
Hydrophobic surface: 284.863	Hydrophilic surface: 106.847

Pharmacophoric Properties
Hydrogen bond donors: 0	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.