MMsINC Database Search


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MMsINC code: MMs02742939

Type: Neutral
Formula: C₁₆H₂₃N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CC(C)C)C(OC)=O)C

InChI:

InChI=1/C16H23N5O5/c1-9(2)6-10(15(24)26-5)18-11(22)7-21-8-17-13-12(21)14(23)20(4)16(25)19(13)3/h8-10H,6-7H2,1-5H3,(H,18,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1948 kcal/mol

Physical Properties
Molecular Weight: 365.39 g/mol	logS: -2.82849	SlogP: 0.4952	Reactive groups: 0

Topological Properties
Globularity: 0.097518	Sterimol/B1: 2.26377	Sterimol/B2: 3.68107	Sterimol/B3: 4.60692
Sterimol/B4: 8.60205	Sterimol/L: 16.3289

Surface and Volume Properties
Accessible surface: 622.701	Positive charged surface: 495.627	Negative charged surface: 127.074	Volume: 335
Hydrophobic surface: 440.917	Hydrophilic surface: 181.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.