MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02506097

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1683 kcal/mol

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

Topological Properties
Globularity: 0.068465	Sterimol/B1: 2.82442	Sterimol/B2: 2.85332	Sterimol/B3: 3.47125
Sterimol/B4: 6.55722	Sterimol/L: 12.2496

Surface and Volume Properties
Accessible surface: 445.124	Positive charged surface: 314.345	Negative charged surface: 130.779	Volume: 218.625
Hydrophobic surface: 211.45	Hydrophilic surface: 233.674

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02506098
NCID-ZINC05843101