MMsINC Database Search


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MMsINC code: MMs02073383

Type: Neutral
Formula: C₁₄H₁₈N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CC(=NN3CC(OCC)=O)C)C

InChI:

InChI=1/C14H18N6O4/c1-5-24-9(21)7-20-13-15-11-10(19(13)6-8(2)16-20)12(22)18(4)14(23)17(11)3/h5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2907 kcal/mol

Physical Properties
Molecular Weight: 334.336 g/mol	logS: -2.41016	SlogP: 0.5503	Reactive groups: 1

Topological Properties
Globularity: 0.076971	Sterimol/B1: 2.86503	Sterimol/B2: 3.66041	Sterimol/B3: 4.30864
Sterimol/B4: 8.57757	Sterimol/L: 16.0109

Surface and Volume Properties
Accessible surface: 585.787	Positive charged surface: 452.819	Negative charged surface: 132.969	Volume: 298.75
Hydrophobic surface: 406.865	Hydrophilic surface: 178.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.