MMsINC Database Search


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MMsINC code: MMs02814785

Type: Neutral
Formula: C₁₀H₁₂N₆O₄

SMILES:

O=C1N(C(C(=O)N)C(=O)N)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C10H12N6O4/c1-14-3-13-8-5(14)9(19)16(10(20)15(8)2)4(6(11)17)7(12)18/h3-4H,1-2H3,(H2,11,17)(H2,12,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4295 kcal/mol

Physical Properties
Molecular Weight: 280.244 g/mol	logS: -1.24545	SlogP: -1.8695	Reactive groups: 0

Topological Properties
Globularity: 0.119646	Sterimol/B1: 2.04053	Sterimol/B2: 3.67676	Sterimol/B3: 3.68669
Sterimol/B4: 7.59593	Sterimol/L: 12.2975

Surface and Volume Properties
Accessible surface: 453.61	Positive charged surface: 340.67	Negative charged surface: 112.94	Volume: 228
Hydrophobic surface: 206.734	Hydrophilic surface: 246.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.