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MMsINC code: MMs03204529

Type: Neutral
Formula: C₁₀H₁₆N₄O₃

SMILES:

OC(=O)C(NCCc1[nH]cnc1)CCC(=O)N

InChI:

InChI=1/C10H16N4O3/c11-9(15)2-1-8(10(16)17)13-4-3-7-5-12-6-14-7/h5-6,8,13H,1-4H2,(H2,11,15)(H,12,14)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9184 kcal/mol

Physical Properties
Molecular Weight: 240.263 g/mol	logS: -0.30208	SlogP: -0.73953	Reactive groups: 0

Topological Properties
Globularity: 0.0553458	Sterimol/B1: 3.02869	Sterimol/B2: 3.17482	Sterimol/B3: 4.91323
Sterimol/B4: 5.23965	Sterimol/L: 14.0734

Surface and Volume Properties
Accessible surface: 476.837	Positive charged surface: 361.189	Negative charged surface: 115.648	Volume: 223.5
Hydrophobic surface: 224.821	Hydrophilic surface: 252.016

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.