MMsINC Database Search


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MMsINC code: MMs00598810

Type: Neutral
Formula: C₁₄H₁₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ncccc1)C

InChI:

InChI=1/C14H14N6O3/c1-18-12-11(13(22)19(2)14(18)23)20(8-16-12)7-10(21)17-9-5-3-4-6-15-9/h3-6,8H,7H2,1-2H3,(H,15,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.45079 kcal/mol

Physical Properties
Molecular Weight: 314.305 g/mol	logS: -1.73788	SlogP: 0.825	Reactive groups: 0

Topological Properties
Globularity: 0.115294	Sterimol/B1: 3.03877	Sterimol/B2: 4.24796	Sterimol/B3: 5.14478
Sterimol/B4: 5.85146	Sterimol/L: 15.7879

Surface and Volume Properties
Accessible surface: 535.836	Positive charged surface: 402.598	Negative charged surface: 133.238	Volume: 279
Hydrophobic surface: 395.433	Hydrophilic surface: 140.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.