MMsINC Database Search


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MMsINC code: MMs02479748

Type: Neutral
Formula: C₁₄H₂₂N₆O₃

SMILES:

O1C(CO)C(N)C(O)C1n1c2ncnc(N(CC)CC)c2nc1

InChI:

InChI=1/C14H22N6O3/c1-3-19(4-2)12-10-13(17-6-16-12)20(7-18-10)14-11(22)9(15)8(5-21)23-14/h6-9,11,14,21-22H,3-5,15H2,1-2H3/t8-,9+,11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.389 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -1.71753	SlogP: -0.6541	Reactive groups: 0

Topological Properties
Globularity: 0.0988993	Sterimol/B1: 2.52907	Sterimol/B2: 3.38252	Sterimol/B3: 4.84122
Sterimol/B4: 6.27734	Sterimol/L: 15.6027

Surface and Volume Properties
Accessible surface: 562.812	Positive charged surface: 438.107	Negative charged surface: 124.705	Volume: 299.625
Hydrophobic surface: 308.11	Hydrophilic surface: 254.702

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.