MMsINC Database Search


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MMsINC code: MMs02291015

Type: Neutral
Formula: C₁₀H₁₆N₄O₃

SMILES:

O1C(CN)C(N)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H16N4O3/c1-5-4-14(10(16)13-9(5)15)8-2-6(12)7(3-11)17-8/h4,6-8H,2-3,11-12H2,1H3,(H,13,15,16)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.673 kcal/mol

Physical Properties
Molecular Weight: 240.263 g/mol	logS: -0.08071	SlogP: -1.157	Reactive groups: 0

Topological Properties
Globularity: 0.143236	Sterimol/B1: 2.31583	Sterimol/B2: 4.1037	Sterimol/B3: 4.22858
Sterimol/B4: 4.86958	Sterimol/L: 12.8152

Surface and Volume Properties
Accessible surface: 442.96	Positive charged surface: 316.424	Negative charged surface: 126.536	Volume: 218
Hydrophobic surface: 213.569	Hydrophilic surface: 229.391

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02291016
NCID-ZINC01651693