MMsINC Database Search


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MMsINC code: MMs03203248

Type: Neutral
Formula: C₁₂H₁₇N₅

SMILES:

n1c(N)c2c(nc1N)ncc(C(CC)C)c2C

InChI:

InChI=1/C12H17N5/c1-4-6(2)8-5-15-11-9(7(8)3)10(13)16-12(14)17-11/h5-6H,4H2,1-3H3,(H4,13,14,15,16,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0199 kcal/mol

Physical Properties
Molecular Weight: 231.303 g/mol	logS: -4.64815	SlogP: 2.01112	Reactive groups: 0

Topological Properties
Globularity: 0.0785355	Sterimol/B1: 2.43579	Sterimol/B2: 4.07426	Sterimol/B3: 4.25357
Sterimol/B4: 4.8057	Sterimol/L: 13.8634

Surface and Volume Properties
Accessible surface: 447.173	Positive charged surface: 316.966	Negative charged surface: 124.548	Volume: 229
Hydrophobic surface: 209.595	Hydrophilic surface: 237.578

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

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.