MMsINC Database Search


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MMsINC code: MMs00601860

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1c(N)c2c(nc1NN)-c1c(CC23CCCCC3)cccc1

InChI:

InChI=1/C17H21N5/c18-15-13-14(20-16(21-15)22-19)12-7-3-2-6-11(12)10-17(13)8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10,19H2,(H3,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.322 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -6.02402	SlogP: 2.76937	Reactive groups: 0

Topological Properties
Globularity: 0.111978	Sterimol/B1: 2.49417	Sterimol/B2: 3.33232	Sterimol/B3: 3.9471
Sterimol/B4: 9.1327	Sterimol/L: 13.6823

Surface and Volume Properties
Accessible surface: 507.01	Positive charged surface: 362.643	Negative charged surface: 141.749	Volume: 287.375
Hydrophobic surface: 323.877	Hydrophilic surface: 183.133

Pharmacophoric Properties
Hydrogen bond donors: 3	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.