MMsINC Database Search


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MMsINC code: MMs02323512

Type: Neutral
Formula: C₈H₁₁N₅

SMILES:

n1cnc2n(cnc2c1N)C(C)C

InChI:

InChI=1/C8H11N5/c1-5(2)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,1-2H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2085 kcal/mol

Physical Properties
Molecular Weight: 177.211 g/mol	logS: -2.05251	SlogP: 1.0849	Reactive groups: 0

Topological Properties
Globularity: 0.113063	Sterimol/B1: 2.37219	Sterimol/B2: 3.80396	Sterimol/B3: 4.56797
Sterimol/B4: 4.87695	Sterimol/L: 11.3493

Surface and Volume Properties
Accessible surface: 371.929	Positive charged surface: 281.285	Negative charged surface: 90.6439	Volume: 171.5
Hydrophobic surface: 173.058	Hydrophilic surface: 198.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.