MMsINC Database Search


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MMsINC code: MMs02409784

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O=C1NC(=NC=C1N(C(=O)C)CCNc1ccc(cc1)C(OCC)=O)N

InChI:

InChI=1/C17H21N5O4/c1-3-26-16(25)12-4-6-13(7-5-12)19-8-9-22(11(2)23)14-10-20-17(18)21-15(14)24/h4-7,10,19H,3,8-9H2,1-2H3,(H3,18,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5087 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -3.05304	SlogP: 0.4096	Reactive groups: 0

Topological Properties
Globularity: 0.0916957	Sterimol/B1: 3.35489	Sterimol/B2: 3.37888	Sterimol/B3: 5.20246
Sterimol/B4: 7.06466	Sterimol/L: 18.1809

Surface and Volume Properties
Accessible surface: 644.39	Positive charged surface: 434.203	Negative charged surface: 210.187	Volume: 331.75
Hydrophobic surface: 381.682	Hydrophilic surface: 262.708

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.