MMsINC Database Search


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MMsINC code: MMs02450866

Type: Neutral
Formula: C₁₄H₁₈N₅+

SMILES:

[NH+]1(CCCCC1)\C=C\c1nnnn1-c1ccccc1

InChI:

InChI=1/C14H17N5/c1-3-7-13(8-4-1)19-14(15-16-17-19)9-12-18-10-5-2-6-11-18/h1,3-4,7-9,12H,2,5-6,10-11H2/p+1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3547 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -1.75893	SlogP: 0.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0703615	Sterimol/B1: 2.52288	Sterimol/B2: 3.38947	Sterimol/B3: 3.66795
Sterimol/B4: 7.43703	Sterimol/L: 14.9469

Surface and Volume Properties
Accessible surface: 503.447	Positive charged surface: 312.132	Negative charged surface: 157.012	Volume: 260.875
Hydrophobic surface: 440.929	Hydrophilic surface: 62.518

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

MMs02450867
NCID-ZINC05280033