MMsINC Database Search


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MMsINC code: MMs00125408

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CCN(CC1)c1[nH]c2c(n1)N(C)C(=O)NC2=O

InChI:

InChI=1/C10H13N5O3/c1-14-7-6(8(16)13-10(14)17)11-9(12-7)15-2-4-18-5-3-15/h2-5H2,1H3,(H,11,12)(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7852 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.72094	SlogP: -0.4541	Reactive groups: 0

Topological Properties
Globularity: 0.0413019	Sterimol/B1: 1.98318	Sterimol/B2: 2.79427	Sterimol/B3: 3.2087
Sterimol/B4: 7.12196	Sterimol/L: 12.9896

Surface and Volume Properties
Accessible surface: 439.324	Positive charged surface: 346.711	Negative charged surface: 92.613	Volume: 216.625
Hydrophobic surface: 242.955	Hydrophilic surface: 196.369

Pharmacophoric Properties
Hydrogen bond donors: 3	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.