MMsINC Database Search


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MMsINC code: MMs03175241

Type: Ionized
Formula: C₁₀H₁₅N₆O₂+

SMILES:

O1C(C[NH3+])C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H14N6O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/p+1/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1256 kcal/mol

Physical Properties
Molecular Weight: 251.27 g/mol	logS: -1.2365	SlogP: -1.6057	Reactive groups: 0

Topological Properties
Globularity: 0.0734649	Sterimol/B1: 2.097	Sterimol/B2: 2.68774	Sterimol/B3: 4.34967
Sterimol/B4: 5.3064	Sterimol/L: 13.861

Surface and Volume Properties
Accessible surface: 460.338	Positive charged surface: 383.598	Negative charged surface: 76.7397	Volume: 224.375
Hydrophobic surface: 174.56	Hydrophilic surface: 285.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03175240
PUBCHEM-ZINC04822620