MMsINC Database Search


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MMsINC code: MMs03469443

Type: Neutral
Formula: C₁₁H₁₃N₅

SMILES:

n1c(N)c2c3CCCCc3cnc2nc1N

InChI:

InChI=1/C11H13N5/c12-9-8-7-4-2-1-3-6(7)5-14-10(8)16-11(13)15-9/h5H,1-4H2,(H4,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5233 kcal/mol

Physical Properties
Molecular Weight: 215.26 g/mol	logS: -4.03089	SlogP: 1.06794	Reactive groups: 0

Topological Properties
Globularity: 0.038256	Sterimol/B1: 2.41013	Sterimol/B2: 2.89964	Sterimol/B3: 2.99615
Sterimol/B4: 6.76619	Sterimol/L: 12.7605

Surface and Volume Properties
Accessible surface: 394.851	Positive charged surface: 298.944	Negative charged surface: 90.7168	Volume: 200.5
Hydrophobic surface: 202.839	Hydrophilic surface: 192.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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.