MMsINC Database Search


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MMsINC code: MMs02040788

Type: Neutral
Formula: C₁₅H₂₃N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)=O)NCCCCCC)C

InChI:

InChI=1/C15H23N5O4/c1-4-5-6-7-8-16-14-17-12-11(20(14)9-10(21)22)13(23)19(3)15(24)18(12)2/h4-9H2,1-3H3,(H,16,17)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.7176 kcal/mol

Physical Properties
Molecular Weight: 337.38 g/mol	logS: -3.15701	SlogP: 1.8681	Reactive groups: 0

Topological Properties
Globularity: 0.0248884	Sterimol/B1: 2.69477	Sterimol/B2: 3.47384	Sterimol/B3: 5.17341
Sterimol/B4: 6.62945	Sterimol/L: 18.8513

Surface and Volume Properties
Accessible surface: 620.455	Positive charged surface: 486.879	Negative charged surface: 133.576	Volume: 316.75
Hydrophobic surface: 406.874	Hydrophilic surface: 213.581

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

MMs02040789
IFLAB-ZINC04317875